3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid

C21H22ClNO3 — CID 121319777

IUPAC3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid
SMILESO=C(CC1CCC(c2cccc(C(=O)O)c2)CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO3/c22-18-8-10-19(11-9-18)23-20(24)12-14-4-6-15(7-5-14)16-2-1-3-17(13-16)21(25)26/h1-3,8-11,13-15H,4-7,12H2,(H,23,24)(H,25,26)
InChIKeyFUYBRYDEZDMMHY-UHFFFAOYSA-N
MW371.86 g/mol
LogP5.34
Rot. Bonds5

About 3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid

3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid (PubChem CID 121319777) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid
PubChem CID121319777
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid
SMILESO=C(CC1CCC(c2cccc(C(=O)O)c2)CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO3/c22-18-8-10-19(11-9-18)23-20(24)12-14-4-6-15(7-5-14)16-2-1-3-17(13-16)21(25)26/h1-3,8-11,13-15H,4-7,12H2,(H,23,24)(H,25,26)
InChIKeyFUYBRYDEZDMMHY-UHFFFAOYSA-N
XLogP5.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-chlorophenyl)-2-[4-(3-methylphenyl)cyclohexyl]acetamide
CID 161440636
bis(2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]-N-(4-chlorophenyl)acetamide);methane
CID 167552414
N-(4-chlorophenyl)-2-[4-(2,3-difluorophenyl)cyclohexyl]acetamide
CID 174865886
N-(4-chloro-3-fluorophenyl)-2-[4-(3-methylphenyl)cyclohexyl]acetamide
CID 146986934
ethane;2-(4-phenylcyclohexyl)-N-(4-phenylphenyl)acetamide
CID 145078209
N-[4-(hydroxymethyl)phenyl]-2-(4-phenylcyclohexyl)acetamide
CID 121325134
3-[(2-cycloheptylacetyl)amino]benzoic acid
CID 115909872
N-(4-chlorophenyl)-2-[4-(4-ethoxyphenyl)cyclohexyl]acetamide
CID 121325219
2-(4-acetylcyclohexyl)-N-(4-chlorophenyl)acetamide
CID 121319520
2-cyclopropyl-N-phenylacetamide
CID 60753326
N-(4-chlorophenyl)-2-[4-(2,4-dimethoxyphenyl)cyclohexyl]acetamide
CID 121324026
N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110858953

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid?
The IUPAC name of 3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid (CID 121319777) is 3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid.
What is the SMILES notation for 3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid?
The canonical SMILES for 3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid is O=C(CC1CCC(c2cccc(C(=O)O)c2)CC1)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid?
The InChIKey is FUYBRYDEZDMMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c22-18-8-10-19(11-9-18)23-20(24)12-14-4-6-15(7-5-14)16-2-1-3-17(13-16)21(25)26/h1-3,8-11,13-15H,4-7,12H2,(H,23,24)(H,25,26).
What are the key properties of 3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid?
3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid has a molecular weight of 371.86 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-chloroanilino)-2-oxoethyl]cyclohexyl]benzoic acid is sourced from PubChem (CID 121319777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).