3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid

C23H25NO2 — CID 21058882

IUPAC3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid
SMILESCCCC1CCC(c2c(C(=O)O)cccc2-c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H25NO2/c1-2-4-16-7-13-19(14-8-16)22-20(5-3-6-21(22)23(25)26)18-11-9-17(15-24)10-12-18/h3,5-6,9-12,16,19H,2,4,7-8,13-14H2,1H3,(H,25,26)
InChIKeyXEZQIQGNMCXACQ-UHFFFAOYSA-N
MW347.46 g/mol
LogP6.00
Rot. Bonds5

About 3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid

3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid (PubChem CID 21058882) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid.

Molecular Properties

Compound Name3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid
PubChem CID21058882
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid
SMILESCCCC1CCC(c2c(C(=O)O)cccc2-c2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H25NO2/c1-2-4-16-7-13-19(14-8-16)22-20(5-3-6-21(22)23(25)26)18-11-9-17(15-24)10-12-18/h3,5-6,9-12,16,19H,2,4,7-8,13-14H2,1H3,(H,25,26)
InChIKeyXEZQIQGNMCXACQ-UHFFFAOYSA-N
XLogP6.00
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid
CID 67854018
2-(4-cyanophenyl)benzoic acid
CID 2757952
1-chloro-3-(4-phenylphenyl)-2-(4-propylcyclohexyl)benzene
CID 139710983
2-phenyl-4-(4-propylcyclohexyl)benzoic acid
CID 154428118
4-[2-(4-ethylcyclohexyl)phenyl]benzonitrile
CID 57359220
4-hydroxy-2-[4-(4-propylcyclohexyl)phenyl]benzoic acid
CID 67406965
2-[4-[[(4-cyanophenyl)methyl-heptan-4-ylamino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 68521484
4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile
CID 15131486
4-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]benzonitrile;4-[4-[2-(4-propylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 70383381
[4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate
CID 121343175
4-[2-[3-fluoro-4-(4-propylcyclohexyl)phenyl]ethyl]benzonitrile
CID 70412326
4-(4-cyanophenyl)-3-fluoro-2-pentylbenzoic acid
CID 67659689

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid?
The IUPAC name of 3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid (CID 21058882) is 3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid.
What is the SMILES notation for 3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid?
The canonical SMILES for 3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid is CCCC1CCC(c2c(C(=O)O)cccc2-c2ccc(C#N)cc2)CC1.
What is the InChIKey of 3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid?
The InChIKey is XEZQIQGNMCXACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-2-4-16-7-13-19(14-8-16)22-20(5-3-6-21(22)23(25)26)18-11-9-17(15-24)10-12-18/h3,5-6,9-12,16,19H,2,4,7-8,13-14H2,1H3,(H,25,26).
What are the key properties of 3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid?
3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid has a molecular weight of 347.46 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid is sourced from PubChem (CID 21058882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).