4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid

C16H14ClNO4 — CID 17171911

IUPAC4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid
SMILESCOc1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C16H14ClNO4/c1-22-14-7-6-12(8-13(14)17)15(19)18-9-10-2-4-11(5-3-10)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyRNERXEACRZOHHL-UHFFFAOYSA-N
MW319.74 g/mol
LogP2.98
Rot. Bonds5

About 4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid

4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid (PubChem CID 17171911) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is 4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid
PubChem CID17171911
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid
SMILESCOc1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C16H14ClNO4/c1-22-14-7-6-12(8-13(14)17)15(19)18-9-10-2-4-11(5-3-10)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyRNERXEACRZOHHL-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 6472060
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 95970560
3,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 789214
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
N-[(3-chloro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 172895173
N-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide
CID 82873015
N-benzyl-4-methoxy-3-methylbenzamide
CID 17018002
3-[(3-chloro-4-methoxybenzoyl)amino]-4-methoxybenzoic acid
CID 28673376
3-chloro-4-methoxy-N-(2-phenylmethoxyethyl)benzamide
CID 100552706
N-benzyl-4-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]benzamide
CID 54843765
3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163377
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid (CID 17171911) is 4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid is COc1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid?
The InChIKey is RNERXEACRZOHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-22-14-7-6-12(8-13(14)17)15(19)18-9-10-2-4-11(5-3-10)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid?
4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid has a molecular weight of 319.74 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 17171911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).