2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid

C28H20ClN3O6 — CID 58034944

About 2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid

2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid (PubChem CID 58034944) has the molecular formula C28H20ClN3O6 and a molecular weight of 529.94 g/mol. Its IUPAC name is 2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid
• PubChem CID: 58034944
• Molecular Formula: C28H20ClN3O6
• Molecular Weight: 529.94 g/mol
• Exact Mass: 529.10
• IUPAC Name: 2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid
• SMILES: CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(NC(=O)c3cccc4c3OCO4)c(C(=O)O)c2)nc1
• InChI: InChI=1S/C28H20ClN3O6/c1-32(18-8-6-17(29)7-9-18)19-10-12-23(30-14-19)25(33)16-5-11-22(21(13-16)28(35)36)31-27(34)20-3-2-4-24-26(20)38-15-37-24/h2-14H,15H2,1H3,(H,31,34)(H,35,36)
• InChIKey: USQAXIGKZRTZQX-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.94
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid?

The IUPAC name of 2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid (CID 58034944) is 2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid.

What is the SMILES notation for 2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid?

The canonical SMILES for 2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(NC(=O)c3cccc4c3OCO4)c(C(=O)O)c2)nc1.

What is the InChIKey of 2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid?

The InChIKey is USQAXIGKZRTZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O6/c1-32(18-8-6-17(29)7-9-18)19-10-12-23(30-14-19)25(33)16-5-11-22(21(13-16)28(35)36)31-27(34)20-3-2-4-24-26(20)38-15-37-24/h2-14H,15H2,1H3,(H,31,34)(H,35,36).

What are the key properties of 2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid?

2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid has a molecular weight of 529.94 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid is sourced from PubChem (CID 58034944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).