2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid

C30H25N3O6 — CID 68572403

About 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid

2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid (PubChem CID 68572403) has the molecular formula C30H25N3O6 and a molecular weight of 523.55 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid
• PubChem CID: 68572403
• Molecular Formula: C30H25N3O6
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.17
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid
• SMILES: Cc1ccc(N(C)c2ccc(C(=O)c3ccc(NC(=O)c4ccc5c(c4)OCCO5)c(C(=O)O)c3)nc2)cc1
• InChI: InChI=1S/C30H25N3O6/c1-18-3-7-21(8-4-18)33(2)22-9-11-25(31-17-22)28(34)19-5-10-24(23(15-19)30(36)37)32-29(35)20-6-12-26-27(16-20)39-14-13-38-26/h3-12,15-17H,13-14H2,1-2H3,(H,32,35)(H,36,37)
• InChIKey: QGLBTBBZGRXNOW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid (CID 68572403) is 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid.

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid is Cc1ccc(N(C)c2ccc(C(=O)c3ccc(NC(=O)c4ccc5c(c4)OCCO5)c(C(=O)O)c3)nc2)cc1.

What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid?

The InChIKey is QGLBTBBZGRXNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O6/c1-18-3-7-21(8-4-18)33(2)22-9-11-25(31-17-22)28(34)19-5-10-24(23(15-19)30(36)37)32-29(35)20-6-12-26-27(16-20)39-14-13-38-26/h3-12,15-17H,13-14H2,1-2H3,(H,32,35)(H,36,37).

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid?

2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid has a molecular weight of 523.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid is sourced from PubChem (CID 68572403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).