2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid

C35H31N3O6 — CID 20602754

About 2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid

2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid (PubChem CID 20602754) has the molecular formula C35H31N3O6 and a molecular weight of 589.65 g/mol. Its IUPAC name is 2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
• PubChem CID: 20602754
• Molecular Formula: C35H31N3O6
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.22
• IUPAC Name: 2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
• SMILES: O=C(CCCCCOc1ccc2cc(Oc3ccc(C(=O)Nc4ccccc4C(=O)O)cn3)ccc2c1)Nc1ccccc1
• InChI: InChI=1S/C35H31N3O6/c39-32(37-27-9-3-1-4-10-27)13-5-2-8-20-43-28-17-14-25-22-29(18-15-24(25)21-28)44-33-19-16-26(23-36-33)34(40)38-31-12-7-6-11-30(31)35(41)42/h1,3-4,6-7,9-12,14-19,21-23H,2,5,8,13,20H2,(H,37,39)(H,38,40)(H,41,42)
• InChIKey: RTLRVZVVNCQCRB-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?

The IUPAC name of 2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid (CID 20602754) is 2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid.

What is the SMILES notation for 2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?

The canonical SMILES for 2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid is O=C(CCCCCOc1ccc2cc(Oc3ccc(C(=O)Nc4ccccc4C(=O)O)cn3)ccc2c1)Nc1ccccc1.

What is the InChIKey of 2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?

The InChIKey is RTLRVZVVNCQCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O6/c39-32(37-27-9-3-1-4-10-27)13-5-2-8-20-43-28-17-14-25-22-29(18-15-24(25)21-28)44-33-19-16-26(23-36-33)34(40)38-31-12-7-6-11-30(31)35(41)42/h1,3-4,6-7,9-12,14-19,21-23H,2,5,8,13,20H2,(H,37,39)(H,38,40)(H,41,42).

What are the key properties of 2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid?

2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid has a molecular weight of 589.65 g/mol, XLogP of 7.56, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[6-(6-anilino-6-oxohexoxy)naphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 20602754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).