(3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate

C26H20ClN3O6 — CID 118035098

About (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate

(3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate (PubChem CID 118035098) has the molecular formula C26H20ClN3O6 and a molecular weight of 505.91 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate.

Molecular Properties

• Compound Name: (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
• PubChem CID: 118035098
• Molecular Formula: C26H20ClN3O6
• Molecular Weight: 505.91 g/mol
• Exact Mass: 505.10
• IUPAC Name: (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
• SMILES: O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)OCc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H20ClN3O6/c27-19-10-8-17(9-11-19)25(32)29-23(13-18-14-24(31)28-22-7-2-1-6-21(18)22)26(33)36-15-16-4-3-5-20(12-16)30(34)35/h1-12,14,23H,13,15H2,(H,28,31)(H,29,32)
• InChIKey: XCCHUCXWARLUGM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 131.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.91
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?

The IUPAC name of (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate (CID 118035098) is (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate.

What is the SMILES notation for (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?

The canonical SMILES for (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate is O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)OCc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1.

What is the InChIKey of (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?

The InChIKey is XCCHUCXWARLUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O6/c27-19-10-8-17(9-11-19)25(32)29-23(13-18-14-24(31)28-22-7-2-1-6-21(18)22)26(33)36-15-16-4-3-5-20(12-16)30(34)35/h1-12,14,23H,13,15H2,(H,28,31)(H,29,32).

What are the key properties of (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?

(3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate has a molecular weight of 505.91 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-nitrophenyl)methyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate is sourced from PubChem (CID 118035098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).