4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid

C20H23NO4 — CID 142985403

IUPAC4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1C=CCC1
InChIInChI=1S/C20H23NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h2,4,6-7,12,14,16H,3,5,8-11H2,1H3,(H,22,23)
InChIKeyYQMYCECJMRNKEY-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.83
Rot. Bonds5

About 4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid

4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 142985403) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID142985403
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1C=CCC1
InChIInChI=1S/C20H23NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h2,4,6-7,12,14,16H,3,5,8-11H2,1H3,(H,22,23)
InChIKeyYQMYCECJMRNKEY-UHFFFAOYSA-N
XLogP3.83
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 73081210
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 85432081
(3aS,6aR)-5-cyano-5-(3,4-dimethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 11197828
1-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-1-hydroxyurea
CID 19973121
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 10156136
2-azaniumylethylazanium;bis(4-cyano-4-(3-cyclopentyloxy-4-methylphenyl)cyclohexane-1-carboxylic acid);ethane-1,2-diamine
CID 160531319
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]-N-hydroxypropanamide
CID 10200231
ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 21027780
4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 173301626
methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate
CID 152635732

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid (CID 142985403) is 4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid is COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1C=CCC1.
What is the InChIKey of 4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is YQMYCECJMRNKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h2,4,6-7,12,14,16H,3,5,8-11H2,1H3,(H,22,23).
What are the key properties of 4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid?
4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(3-cyclopent-2-en-1-yloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142985403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).