3-[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid

C16H14ClNO4 — CID 839457

IUPAC3-[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid
SMILESCCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C16H14ClNO4/c1-2-22-14-7-6-10(9-13(14)17)15(19)18-12-5-3-4-11(8-12)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyVWSMSCNGEPAHSW-UHFFFAOYSA-N
MW319.74 g/mol
LogP3.69
Rot. Bonds5

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

3-[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid (PubChem CID 839457) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is 3-[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid
PubChem CID839457
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name3-[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid
SMILESCCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C16H14ClNO4/c1-2-22-14-7-6-10(9-13(14)17)15(19)18-12-5-3-4-11(8-12)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyVWSMSCNGEPAHSW-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid?
The IUPAC name of 3-[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid (CID 839457) is 3-[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 3-[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid is CCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid?
The InChIKey is VWSMSCNGEPAHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-2-22-14-7-6-10(9-13(14)17)15(19)18-12-5-3-4-11(8-12)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid?
3-[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid has a molecular weight of 319.74 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 839457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).