5-acetyl-2-(4-chloroanilino)benzoic acid

C15H12ClNO3 — CID 70686076

IUPAC5-acetyl-2-(4-chloroanilino)benzoic acid
SMILESCC(=O)c1ccc(Nc2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C15H12ClNO3/c1-9(18)10-2-7-14(13(8-10)15(19)20)17-12-5-3-11(16)4-6-12/h2-8,17H,1H3,(H,19,20)
InChIKeyKIQYIGVMDLFHAG-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.98
Rot. Bonds4

About 5-acetyl-2-(4-chloroanilino)benzoic acid

5-acetyl-2-(4-chloroanilino)benzoic acid (PubChem CID 70686076) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is 5-acetyl-2-(4-chloroanilino)benzoic acid.

Molecular Properties

Compound Name5-acetyl-2-(4-chloroanilino)benzoic acid
PubChem CID70686076
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name5-acetyl-2-(4-chloroanilino)benzoic acid
SMILESCC(=O)c1ccc(Nc2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C15H12ClNO3/c1-9(18)10-2-7-14(13(8-10)15(19)20)17-12-5-3-11(16)4-6-12/h2-8,17H,1H3,(H,19,20)
InChIKeyKIQYIGVMDLFHAG-UHFFFAOYSA-N
XLogP3.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(4-methoxyanilino)benzoic acid
CID 13371480
5-azido-2-(4-chloroanilino)benzoic acid
CID 21438627
2-(3-chloro-4-fluoroanilino)-5-methylbenzoic acid
CID 63537148
1-[4-(4-acetyl-2-aminoanilino)phenyl]ethanone
CID 82487575
5-[4-[(5-chloro-2-pyridinyl)amino]benzoyl]-2-(3,4-difluoroanilino)benzoic acid
CID 25217446
1-[4-(4-amino-2-chloroanilino)phenyl]ethanone
CID 82302045
5-chloro-2-(3,5-dimethoxyanilino)benzoic acid
CID 63536953
5-chloro-2-(3,5-dichloro-4-fluoroanilino)benzoic acid
CID 107575496
2-(4-acetylanilino)-4-phenylbenzoic acid
CID 68960140
1-[4-(2,4-difluoroanilino)phenyl]ethanone
CID 82536666
2-[(6-bromo-3-pyridinyl)amino]-5-chlorobenzoic acid
CID 86657259
2-(2,5-dichloroanilino)-5-methylbenzoic acid
CID 63528661

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(4-chloroanilino)benzoic acid?
The IUPAC name of 5-acetyl-2-(4-chloroanilino)benzoic acid (CID 70686076) is 5-acetyl-2-(4-chloroanilino)benzoic acid.
What is the SMILES notation for 5-acetyl-2-(4-chloroanilino)benzoic acid?
The canonical SMILES for 5-acetyl-2-(4-chloroanilino)benzoic acid is CC(=O)c1ccc(Nc2ccc(Cl)cc2)c(C(=O)O)c1.
What is the InChIKey of 5-acetyl-2-(4-chloroanilino)benzoic acid?
The InChIKey is KIQYIGVMDLFHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c1-9(18)10-2-7-14(13(8-10)15(19)20)17-12-5-3-11(16)4-6-12/h2-8,17H,1H3,(H,19,20).
What are the key properties of 5-acetyl-2-(4-chloroanilino)benzoic acid?
5-acetyl-2-(4-chloroanilino)benzoic acid has a molecular weight of 289.72 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(4-chloroanilino)benzoic acid is sourced from PubChem (CID 70686076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).