3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C31H33BrClN3O4 — CID 126309721

About 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126309721) has the molecular formula C31H33BrClN3O4 and a molecular weight of 626.98 g/mol. Its IUPAC name is 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126309721
• Molecular Formula: C31H33BrClN3O4
• Molecular Weight: 626.98 g/mol
• Exact Mass: 625.13
• IUPAC Name: 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OCC)c(OCC)c(Cl)c2Br)cc1C(C)C
• InChI: InChI=1S/C31H33BrClN3O4/c1-7-38-25-14-19(6)23(16-22(25)18(4)5)30-35-24-13-11-10-12-21(24)31(37)36(30)34-17-20-15-26(39-8-2)29(40-9-3)28(33)27(20)32/h10-18H,7-9H2,1-6H3
• InChIKey: HJHVSTXHYVWZRO-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.98
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126309721) is 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OCC)c(OCC)c(Cl)c2Br)cc1C(C)C.

What is the InChIKey of 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is HJHVSTXHYVWZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrClN3O4/c1-7-38-25-14-19(6)23(16-22(25)18(4)5)30-35-24-13-11-10-12-21(24)31(37)36(30)34-17-20-15-26(39-8-2)29(40-9-3)28(33)27(20)32/h10-18H,7-9H2,1-6H3.

What are the key properties of 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 626.98 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-bromo-3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126309721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).