(E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide

C31H31BrN4O6 — CID 42722166

About (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 42722166) has the molecular formula C31H31BrN4O6 and a molecular weight of 635.52 g/mol. Its IUPAC name is (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 42722166
• Molecular Formula: C31H31BrN4O6
• Molecular Weight: 635.52 g/mol
• Exact Mass: 634.14
• IUPAC Name: (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide
• SMILES: CCCCN(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
• InChI: InChI=1S/C31H31BrN4O6/c1-5-6-17-34(28(37)16-13-21-11-14-22(15-12-21)36(39)40)20(2)30-33-25-10-8-7-9-24(25)31(38)35(30)26-18-23(41-3)19-27(42-4)29(26)32/h7-16,18-20H,5-6,17H2,1-4H3/b16-13+
• InChIKey: JEYRHJPXPIUGKZ-DTQAZKPQSA-N
• XLogP: 6.48
• TPSA: 116.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.52
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide (CID 42722166) is (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide is CCCCN(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br.

What is the InChIKey of (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is JEYRHJPXPIUGKZ-DTQAZKPQSA-N. The full InChI is InChI=1S/C31H31BrN4O6/c1-5-6-17-34(28(37)16-13-21-11-14-22(15-12-21)36(39)40)20(2)30-33-25-10-8-7-9-24(25)31(38)35(30)26-18-23(41-3)19-27(42-4)29(26)32/h7-16,18-20H,5-6,17H2,1-4H3/b16-13+.

What are the key properties of (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide?

(E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 635.52 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 42722166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).