2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid

C21H22ClNO4 — CID 28677426

IUPAC2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
SMILESO=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C21H22ClNO4/c22-19-12-16(8-11-18(19)21(25)26)23-20(24)13-27-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,23,24)(H,25,26)
InChIKeyDSAASTRVXWGNBE-UHFFFAOYSA-N
MW387.86 g/mol
LogP5.10
Rot. Bonds6

About 2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid

2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid (PubChem CID 28677426) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
PubChem CID28677426
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
SMILESO=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C21H22ClNO4/c22-19-12-16(8-11-18(19)21(25)26)23-20(24)13-27-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,23,24)(H,25,26)
InChIKeyDSAASTRVXWGNBE-UHFFFAOYSA-N
XLogP5.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.86
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
CID 28677401
4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
CID 17172239
2-(4-cyclohexylphenoxy)-N-naphthalen-2-ylacetamide
CID 21234083
2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid
CID 135241315
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide
CID 2944567
2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66539319
2-(4-cyclohexylphenoxy)-N-[4-(diethylaminomethyl)phenyl]acetamide
CID 19630470
2-chloro-N-cyclopropyl-4-[[2-(4-iodophenoxy)acetyl]amino]benzamide
CID 55804856
2-chloro-N-cyclopropyl-4-[[2-(4-methoxyphenoxy)acetyl]amino]benzamide
CID 55805524
2-(4-cyclohexylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide
CID 7441969
2-chloro-N-cyclohexyl-5-[[2-(4-phenylphenoxy)acetyl]amino]benzamide
CID 17188486
4-tert-butyl-N-[3-[[2-(4-cyclohexylphenoxy)acetyl]amino]phenyl]benzamide
CID 4034041

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid (CID 28677426) is 2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid is O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid?
The InChIKey is DSAASTRVXWGNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c22-19-12-16(8-11-18(19)21(25)26)23-20(24)13-27-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2,(H,23,24)(H,25,26).
What are the key properties of 2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid?
2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid has a molecular weight of 387.86 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 28677426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).