5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid

C16H12ClNO6 — CID 891556

IUPAC5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C16H12ClNO6/c1-24-13-3-2-8(7-12(13)17)14(19)18-11-5-9(15(20)21)4-10(6-11)16(22)23/h2-7H,1H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyARSCQRXFKSKCNT-UHFFFAOYSA-N
MW349.73 g/mol
LogP3.00
Rot. Bonds5

About 5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid

5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 891556) has the molecular formula C16H12ClNO6 and a molecular weight of 349.73 g/mol. Its IUPAC name is 5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID891556
Molecular FormulaC16H12ClNO6
Molecular Weight349.73 g/mol
Exact Mass349.04
IUPAC Name5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C16H12ClNO6/c1-24-13-3-2-8(7-12(13)17)14(19)18-11-5-9(15(20)21)4-10(6-11)16(22)23/h2-7H,1H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyARSCQRXFKSKCNT-UHFFFAOYSA-N
XLogP3.00
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid (CID 891556) is 5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid is COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is ARSCQRXFKSKCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO6/c1-24-13-3-2-8(7-12(13)17)14(19)18-11-5-9(15(20)21)4-10(6-11)16(22)23/h2-7H,1H3,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid?
5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 349.73 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 891556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).