4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid

C21H21ClO3 — CID 91380775

IUPAC4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H21ClO3/c22-19-11-9-17(10-12-19)20(23)16-5-1-14(2-6-16)13-15-3-7-18(8-4-15)21(24)25/h3-4,7-12,14,16H,1-2,5-6,13H2,(H,24,25)
InChIKeyUYRVCDRHIOPDTP-UHFFFAOYSA-N
MW356.85 g/mol
LogP5.27
Rot. Bonds5

About 4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid

4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid (PubChem CID 91380775) has the molecular formula C21H21ClO3 and a molecular weight of 356.85 g/mol. Its IUPAC name is 4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid
PubChem CID91380775
Molecular FormulaC21H21ClO3
Molecular Weight356.85 g/mol
Exact Mass356.12
IUPAC Name4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H21ClO3/c22-19-11-9-17(10-12-19)20(23)16-5-1-14(2-6-16)13-15-3-7-18(8-4-15)21(24)25/h3-4,7-12,14,16H,1-2,5-6,13H2,(H,24,25)
InChIKeyUYRVCDRHIOPDTP-UHFFFAOYSA-N
XLogP5.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.85
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(4-chlorophenyl)phenyl]-cyclopropylmethanone
CID 39358836
[4-[(4-chlorophenyl)methoxy]phenyl]-cyclopropylmethanone
CID 6482541
4-(4-carboxycyclohexanecarbonyl)benzoic acid
CID 71338600
4-[(3-carboxycyclobutyl)methyl]benzoic acid
CID 126844924
4-chloro(13C)benzoic acid
CID 66995527
(3-aminocyclobutyl)-(4-chlorophenyl)methanone
CID 116917659
(4-chlorophenyl)-[1-(2-methylpropyl)piperidin-4-yl]methanone
CID 57128692
1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 142714451
(4-chlorophenyl)-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methanone
CID 110902032
3-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 57168194
(4-chlorophenyl)-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 60561002
4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
CID 90488105

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid (CID 91380775) is 4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid is O=C(O)c1ccc(CC2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid?
The InChIKey is UYRVCDRHIOPDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO3/c22-19-11-9-17(10-12-19)20(23)16-5-1-14(2-6-16)13-15-3-7-18(8-4-15)21(24)25/h3-4,7-12,14,16H,1-2,5-6,13H2,(H,24,25).
What are the key properties of 4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid?
4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid has a molecular weight of 356.85 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid is sourced from PubChem (CID 91380775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).