3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile

C24H25NO3 — CID 54470630

IUPAC3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(=CC#N)c2ccc(OC)c(OC)c2)cc1C=C1CCCC1
InChIInChI=1S/C24H25NO3/c1-26-22-10-8-18(15-20(22)14-17-6-4-5-7-17)21(12-13-25)19-9-11-23(27-2)24(16-19)28-3/h8-12,14-16H,4-7H2,1-3H3
InChIKeyXICGEZVRCXIGHN-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.63
Rot. Bonds6

About 3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile

3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 54470630) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID54470630
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(=CC#N)c2ccc(OC)c(OC)c2)cc1C=C1CCCC1
InChIInChI=1S/C24H25NO3/c1-26-22-10-8-18(15-20(22)14-17-6-4-5-7-17)21(12-13-25)19-9-11-23(27-2)24(16-19)28-3/h8-12,14-16H,4-7H2,1-3H3
InChIKeyXICGEZVRCXIGHN-UHFFFAOYSA-N
XLogP5.63
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 54490093
(Z)-3-(4-aminophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 69204300
(Z)-3-(3,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-enenitrile
CID 15908328
3-(3-amino-4-methoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 69204282
3-(3,4-dimethoxyphenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 69205614
3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 70680959
3-(3-ethoxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 69202696
(Z)-3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 56649669
(E)-3-(3-ethoxy-4-methoxyphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enenitrile
CID 11558842
3-(4-amino-3-methoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 69202478
3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 54525996
3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)phenyl]prop-2-enenitrile
CID 70683081

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 54470630) is 3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(C(=CC#N)c2ccc(OC)c(OC)c2)cc1C=C1CCCC1.
What is the InChIKey of 3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is XICGEZVRCXIGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-26-22-10-8-18(15-20(22)14-17-6-4-5-7-17)21(12-13-25)19-9-11-23(27-2)24(16-19)28-3/h8-12,14-16H,4-7H2,1-3H3.
What are the key properties of 3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile?
3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 375.47 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]-3-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 54470630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).