(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile

C21H21NO2 — CID 67598126

IUPAC(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccccc2)cc1OC1CCCC1
InChIInChI=1S/C21H21NO2/c1-23-20-12-11-16(14-21(20)24-19-9-5-6-10-19)13-18(15-22)17-7-3-2-4-8-17/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3/b18-13+
InChIKeyRKCTYOVASRHDFB-QGOAFFKASA-N
MW319.40 g/mol
LogP5.08
Rot. Bonds5

About (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile

(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile (PubChem CID 67598126) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile
PubChem CID67598126
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccccc2)cc1OC1CCCC1
InChIInChI=1S/C21H21NO2/c1-23-20-12-11-16(14-21(20)24-19-9-5-6-10-19)13-18(15-22)17-7-3-2-4-8-17/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3/b18-13+
InChIKeyRKCTYOVASRHDFB-QGOAFFKASA-N
XLogP5.08
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67598062
(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67598715
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile
CID 7126688
4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]-2-cyclopentyloxy-1-methoxybenzene
CID 70076005
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529297
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 19170617
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethenyl]benzoic acid
CID 54106348
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 5468216
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate
CID 39114282

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile (CID 67598126) is (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile is COc1ccc(/C=C(\C#N)c2ccccc2)cc1OC1CCCC1.
What is the InChIKey of (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is RKCTYOVASRHDFB-QGOAFFKASA-N. The full InChI is InChI=1S/C21H21NO2/c1-23-20-12-11-16(14-21(20)24-19-9-5-6-10-19)13-18(15-22)17-7-3-2-4-8-17/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3/b18-13+.
What are the key properties of (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile?
(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 319.40 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 67598126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).