ContaminantDB: 4-(2-Benzoxazolyl)-4'-(5-methyl-2-benzoxazolyl)stilbene

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:50:04 UTC

Update Date

2016-11-09 01:23:04 UTC

Accession Number

CHEM044169

Identification

Common Name

4-(2-Benzoxazolyl)-4'-(5-methyl-2-benzoxazolyl)stilbene

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

C₂₉H₂₀N₂O₂

Average Molecular Mass

428.491 g/mol

Monoisotopic Mass

428.152 g/mol

CAS Registry Number

5242-49-9

IUPAC Name

2-(4-{2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl}phenyl)-5-methyl-1,3-benzoxazole

Traditional Name

2-(4-{2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl}phenyl)-5-methyl-1,3-benzoxazole

SMILES

CC1=CC2=C(OC(=N2)C2=CC=C(C=CC3=CC=C(C=C3)C3=NC4=CC=CC=C4O3)C=C2)C=C1

InChI Identifier

InChI=1S/C29H20N2O2/c1-19-6-17-27-25(18-19)31-29(33-27)23-15-11-21(12-16-23)8-7-20-9-13-22(14-10-20)28-30-24-4-2-3-5-26(24)32-28/h2-18H,1H3

InChI Key

SOTPOQQKAUOHRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Phenyl-1,3-oxazole
Benzoxazole
Styrene
Monocyclic benzene moiety
Benzenoid
Azole
Oxazole
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Oxacycle
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.0033 g/L	ALOGPS
logP	7.25	ALOGPS
logP	7.57	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	0.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	150.09 m³·mol⁻¹	ChemAxon
Polarizability	51.36 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-6c3325e0e072a71963a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0061900000-886de645e245ccdf5127	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfv-9862100000-69ace6bc6e914ae58ee1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-cd2a7ab02ea3f7c2dee1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-41c5e33f02f96fae2267	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uyi-4937300000-b0f1be091d35decce9f9	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

111052

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

4-(2-Benzoxazolyl)-4'-(5-methyl-2-benzoxazolyl)stilbene (CHEM044169)

Structure for CHEM044169: 4-(2-Benzoxazolyl)-4'-(5-methyl-2-benzoxazolyl)stilbene