N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide

C32H27ClN4O5 — CID 42723340

About N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide

N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide (PubChem CID 42723340) has the molecular formula C32H27ClN4O5 and a molecular weight of 583.04 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide
• PubChem CID: 42723340
• Molecular Formula: C32H27ClN4O5
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.17
• IUPAC Name: N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccccc1OC)N(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C32H27ClN4O5/c1-3-27(30-34-26-14-8-7-13-24(26)32(39)36(30)28-15-9-10-16-29(28)42-2)35(20-21-11-5-4-6-12-21)31(38)23-18-17-22(37(40)41)19-25(23)33/h4-19,27H,3,20H2,1-2H3
• InChIKey: GABLNQSGRIBUPR-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 107.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
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 N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide?

The IUPAC name of N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide (CID 42723340) is N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide.

What is the SMILES notation for N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide?

The canonical SMILES for N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide is CCC(c1nc2ccccc2c(=O)n1-c1ccccc1OC)N(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide?

The InChIKey is GABLNQSGRIBUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN4O5/c1-3-27(30-34-26-14-8-7-13-24(26)32(39)36(30)28-15-9-10-16-29(28)42-2)35(20-21-11-5-4-6-12-21)31(38)23-18-17-22(37(40)41)19-25(23)33/h4-19,27H,3,20H2,1-2H3.

What are the key properties of N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide?

N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide has a molecular weight of 583.04 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide is sourced from PubChem (CID 42723340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).