4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid

C17H16ClNO4 — CID 43886456

IUPAC4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid
SMILESCCC(Oc1cccc(Cl)c1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16ClNO4/c1-2-15(23-14-5-3-4-12(18)10-14)16(20)19-13-8-6-11(7-9-13)17(21)22/h3-10,15H,2H2,1H3,(H,19,20)(H,21,22)
InChIKeyJHFNTKDXQFLZMM-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.83
Rot. Bonds6

About 4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid

4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid (PubChem CID 43886456) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid
PubChem CID43886456
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid
SMILESCCC(Oc1cccc(Cl)c1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16ClNO4/c1-2-15(23-14-5-3-4-12(18)10-14)16(20)19-13-8-6-11(7-9-13)17(21)22/h3-10,15H,2H2,1H3,(H,19,20)(H,21,22)
InChIKeyJHFNTKDXQFLZMM-UHFFFAOYSA-N
XLogP3.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
CID 28635665
(2S)-N-(4-acetamidophenyl)-2-(3-chlorophenoxy)butanamide
CID 92681679
(2R)-2-(3-chlorophenoxy)-N-(4-phenoxyphenyl)butanamide
CID 28576952
butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
CID 28567491
(2S)-2-(3-chlorophenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 94020227
(2S)-2-(3-chlorophenoxy)-N-(3-methylphenyl)butanamide
CID 92671807
2-(3-chlorophenoxy)-N-[4-(diethylsulfamoyl)phenyl]butanamide
CID 17106640
(2S)-2-(3-chlorophenoxy)-N-(3-methylsulfanylphenyl)butanamide
CID 99952784
N-(3,5-dichlorophenyl)-2-phenoxybutanamide
CID 4099409
2-(3-chlorophenoxy)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]butanamide
CID 43908669
(2R)-2-(3-chlorophenoxy)-N-ethylbutanamide
CID 99131342
2-(3-chlorophenoxy)-N-[3-(methoxymethyl)phenyl]butanamide
CID 133239980

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid?
The IUPAC name of 4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid (CID 43886456) is 4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid?
The canonical SMILES for 4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid is CCC(Oc1cccc(Cl)c1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid?
The InChIKey is JHFNTKDXQFLZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-2-15(23-14-5-3-4-12(18)10-14)16(20)19-13-8-6-11(7-9-13)17(21)22/h3-10,15H,2H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid?
4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid has a molecular weight of 333.77 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid is sourced from PubChem (CID 43886456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).