1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid

C24H27NO3 — CID 70356298

IUPAC1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCCCOc1ccc(-c2ccc(C3C(C)CCCC3(C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C24H27NO3/c1-3-15-28-21-12-10-19(11-13-21)18-6-8-20(9-7-18)22-17(2)5-4-14-24(22,16-25)23(26)27/h6-13,17,22H,3-5,14-15H2,1-2H3,(H,26,27)
InChIKeyJBGWAEQEZIKNSM-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.64
Rot. Bonds6

About 1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid

1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 70356298) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID70356298
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCCCOc1ccc(-c2ccc(C3C(C)CCCC3(C#N)C(=O)O)cc2)cc1
InChIInChI=1S/C24H27NO3/c1-3-15-28-21-12-10-19(11-13-21)18-6-8-20(9-7-18)22-17(2)5-4-14-24(22,16-25)23(26)27/h6-13,17,22H,3-5,14-15H2,1-2H3,(H,26,27)
InChIKeyJBGWAEQEZIKNSM-UHFFFAOYSA-N
XLogP5.64
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-1-cyano-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid
CID 154488974
1-cyano-3-methyl-2-[4-(4-propylphenyl)phenyl]cyclohexane-1-carboxylic acid;[4-(4-ethylphenyl)phenyl] 1-cyano-3-methylcyclohexane-1-carboxylate
CID 70406932
1-cyano-3-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexane-1-carboxylic acid
CID 70356122
1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79124023
5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 23041288
4-[4-(4-butoxyphenyl)phenyl]-1-[(1R)-3-oxocyclohexyl]cyclohexane-1-carbonitrile
CID 18640254
2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11442043
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
2-(4-propoxyphenyl)benzoic acid
CID 62802761
6-oxo-2-(4-propoxyphenyl)-1H-pyrimidine-5-carboxylic acid
CID 82168270
1-(3-oxocyclohexyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 23041610
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid (CID 70356298) is 1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid is CCCOc1ccc(-c2ccc(C3C(C)CCCC3(C#N)C(=O)O)cc2)cc1.
What is the InChIKey of 1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is JBGWAEQEZIKNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-3-15-28-21-12-10-19(11-13-21)18-6-8-20(9-7-18)22-17(2)5-4-14-24(22,16-25)23(26)27/h6-13,17,22H,3-5,14-15H2,1-2H3,(H,26,27).
What are the key properties of 1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid?
1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 377.48 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70356298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).