2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid

C21H21Cl2NO4 — CID 28677401

IUPAC2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
SMILESO=C(COc1ccc(C2CCCCC2)cc1)Nc1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C21H21Cl2NO4/c22-17-11-18(23)19(10-16(17)21(26)27)24-20(25)12-28-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H,24,25)(H,26,27)
InChIKeyVVUYKFBWHVXXRB-UHFFFAOYSA-N
MW422.31 g/mol
LogP5.76
Rot. Bonds6

About 2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid

2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid (PubChem CID 28677401) has the molecular formula C21H21Cl2NO4 and a molecular weight of 422.31 g/mol. Its IUPAC name is 2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
PubChem CID28677401
Molecular FormulaC21H21Cl2NO4
Molecular Weight422.31 g/mol
Exact Mass421.08
IUPAC Name2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
SMILESO=C(COc1ccc(C2CCCCC2)cc1)Nc1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C21H21Cl2NO4/c22-17-11-18(23)19(10-16(17)21(26)27)24-20(25)12-28-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H,24,25)(H,26,27)
InChIKeyVVUYKFBWHVXXRB-UHFFFAOYSA-N
XLogP5.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.31
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
CID 28677426
4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
CID 17172239
N-(4-bromo-2-iodophenyl)-2-(4-cyclohexylphenoxy)acetamide
CID 3925742
2-(4-cyclohexylphenoxy)-N-(4-iodo-2,5-dimethylphenyl)acetamide
CID 23095771
2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]benzoic acid
CID 106500687
2-(4-cyclohexylphenoxy)-N-naphthalen-2-ylacetamide
CID 21234083
2-(4-cyclopentylphenoxy)acetic acid
CID 23274257
N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-cyclohexylphenoxy)acetamide
CID 43914662
2-(4-phenylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide
CID 4511691
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide
CID 2944567
2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid
CID 135241315
2-(4-cyclohexylphenoxy)-N-[4-(diethylaminomethyl)phenyl]acetamide
CID 19630470

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid (CID 28677401) is 2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid is O=C(COc1ccc(C2CCCCC2)cc1)Nc1cc(C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid?
The InChIKey is VVUYKFBWHVXXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO4/c22-17-11-18(23)19(10-16(17)21(26)27)24-20(25)12-28-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H,24,25)(H,26,27).
What are the key properties of 2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid?
2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid has a molecular weight of 422.31 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 28677401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).