Mrv1533004261506292D          

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M  END
> <DATABASE_ID>
CHEM013138

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3

> <INCHI_KEY>
FMJSMJQBSVNSBF-UHFFFAOYSA-N

> <FORMULA>
C24H27NO2

> <MOLECULAR_WEIGHT>
361.485

> <EXACT_MASS>
361.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.37373674742396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
6.782948684666667

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.24693222629347

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
118.58350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octocrylene

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Propenoic acid, 2-cyano-3,3-diphenyl-, 2-ethylhexyl ester

> <CAS>
6197-30-4

> <SYNONYMS>
2-Ethylhexyl 2-Cyano-3,3-diphenylacrylate (Octocrylene); 2-Ethylhexyl-2-cyano-3,3-diphenylacrylate; Octocrylene

$$$$