6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid

C34H26N4O7 — CID 22010831

About 6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid

6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid (PubChem CID 22010831) has the molecular formula C34H26N4O7 and a molecular weight of 602.60 g/mol. Its IUPAC name is 6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid
• PubChem CID: 22010831
• Molecular Formula: C34H26N4O7
• Molecular Weight: 602.60 g/mol
• Exact Mass: 602.18
• IUPAC Name: 6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid
• SMILES: CN(C(=O)c1ccc(NC(=O)c2ccccc2-c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1OCc1ccc(C(=O)O)cn1
• InChI: InChI=1S/C34H26N4O7/c1-37(30-8-4-5-9-31(30)45-21-26-17-12-24(20-35-26)34(41)42)33(40)23-10-15-25(16-11-23)36-32(39)29-7-3-2-6-28(29)22-13-18-27(19-14-22)38(43)44/h2-20H,21H2,1H3,(H,36,39)(H,41,42)
• InChIKey: VLJZLWSVGREKJZ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 151.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.60
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid (CID 22010831) is 6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid is CN(C(=O)c1ccc(NC(=O)c2ccccc2-c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1OCc1ccc(C(=O)O)cn1.

What is the InChIKey of 6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid?

The InChIKey is VLJZLWSVGREKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O7/c1-37(30-8-4-5-9-31(30)45-21-26-17-12-24(20-35-26)34(41)42)33(40)23-10-15-25(16-11-23)36-32(39)29-7-3-2-6-28(29)22-13-18-27(19-14-22)38(43)44/h2-20H,21H2,1H3,(H,36,39)(H,41,42).

What are the key properties of 6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid?

6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid has a molecular weight of 602.60 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[methyl-[4-[[2-(4-nitrophenyl)benzoyl]amino]benzoyl]amino]phenoxy]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 22010831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).