[4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate

C24H25NO2 — CID 175516278

IUPAC[4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)Oc1ccc(C(C#N)=Cc2ccccc2)cc1
InChIInChI=1S/C24H25NO2/c1-3-4-5-7-10-19(2)24(26)27-23-15-13-21(14-16-23)22(18-25)17-20-11-8-6-9-12-20/h6,8-9,11-17H,2-5,7,10H2,1H3
InChIKeyOGRGYUPNRPXBFA-UHFFFAOYSA-N
MW359.47 g/mol
LogP6.18
Rot. Bonds9

About [4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate

[4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate (PubChem CID 175516278) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is [4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate.

Molecular Properties

Compound Name[4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate
PubChem CID175516278
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name[4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)Oc1ccc(C(C#N)=Cc2ccccc2)cc1
InChIInChI=1S/C24H25NO2/c1-3-4-5-7-10-19(2)24(26)27-23-15-13-21(14-16-23)22(18-25)17-20-11-8-6-9-12-20/h6,8-9,11-17H,2-5,7,10H2,1H3
InChIKeyOGRGYUPNRPXBFA-UHFFFAOYSA-N
XLogP6.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 2-methylidenenonanoate
CID 102083402
[4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 177440858
(Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile
CID 70612926
2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 156772109
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate
CID 39113811
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 70268950
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate
CID 39112684
[4-[(Z)-1-cyano-2-phenylethenyl]phenyl] sulfamate
CID 23508524
3-cyano-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoic acid
CID 66649761
3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
(Z)-2-[4-[(Z)-1-cyano-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-2,5-dihexoxyphenyl]-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enenitrile
CID 101126957

Frequently Asked Questions

What is the IUPAC name of [4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate?
The IUPAC name of [4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate (CID 175516278) is [4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate.
What is the SMILES notation for [4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate?
The canonical SMILES for [4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate is C=C(CCCCCC)C(=O)Oc1ccc(C(C#N)=Cc2ccccc2)cc1.
What is the InChIKey of [4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate?
The InChIKey is OGRGYUPNRPXBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2/c1-3-4-5-7-10-19(2)24(26)27-23-15-13-21(14-16-23)22(18-25)17-20-11-8-6-9-12-20/h6,8-9,11-17H,2-5,7,10H2,1H3.
What are the key properties of [4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate?
[4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate has a molecular weight of 359.47 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate is sourced from PubChem (CID 175516278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).