ContaminantDB: 3-phenoxybenzyl-2-(4-ethoxyphenyl)-2-methylpropyl ether

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:58:00 UTC

Update Date

2016-11-09 01:23:18 UTC

Accession Number

CHEM045236

Identification

Common Name

3-phenoxybenzyl-2-(4-ethoxyphenyl)-2-methylpropyl ether

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅₀H₅₄O₅

Average Molecular Mass

734.977 g/mol

Monoisotopic Mass

734.397 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-2-methyl-4-(3-phenoxyphenyl)butoxy]-3-methylbutyl]-3-phenoxybenzene

Traditional Name

1-[3-(4-ethoxyphenyl)-4-[2-(4-ethoxyphenyl)-2-methyl-4-(3-phenoxyphenyl)butoxy]-3-methylbutyl]-3-phenoxybenzene

SMILES

CCOC1=CC=C(C=C1)C(C)(CCC1=CC(OC2=CC=CC=C2)=CC=C1)COCC(C)(CCC1=CC(OC2=CC=CC=C2)=CC=C1)C1=CC=C(OCC)C=C1

InChI Identifier

InChI=1S/C50H54O5/c1-5-52-43-27-23-41(24-28-43)49(3,33-31-39-15-13-21-47(35-39)54-45-17-9-7-10-18-45)37-51-38-50(4,42-25-29-44(30-26-42)53-6-2)34-32-40-16-14-22-48(36-40)55-46-19-11-8-12-20-46/h7-30,35-36H,5-6,31-34,37-38H2,1-4H3

InChI Key

TWTKQFUKJINHML-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
Diphenylether
Diaryl ether
Phenoxy compound
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.6e-06 g/L	ALOGPS
logP	10.3	ALOGPS
logP	13.08	ChemAxon
logS	-8.7	ALOGPS
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.15 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	222.99 m³·mol⁻¹	ChemAxon
Polarizability	85.34 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0104011900-cefeebdc65ece61d7b7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5i-0907053300-27d938d86a19b6127759	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-2209011000-a7acdff8db4478e04909	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0001000900-3815e656f3a4b29f293f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-3006013900-41fa3c751d3ee3c16b1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00mo-8008019100-75e3683616aee372fa09	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

57141219

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3-phenoxybenzyl-2-(4-ethoxyphenyl)-2-methylpropyl ether (CHEM045236)

Structure for CHEM045236: 3-phenoxybenzyl-2-(4-ethoxyphenyl)-2-methylpropyl ether