3-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C31H34BrN3O4 — CID 126283026

About 3-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126283026) has the molecular formula C31H34BrN3O4 and a molecular weight of 592.53 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126283026
• Molecular Formula: C31H34BrN3O4
• Molecular Weight: 592.53 g/mol
• Exact Mass: 591.17
• IUPAC Name: 3-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OC(C)C)cc2Br)cc1C(C)C
• InChI: InChI=1S/C31H34BrN3O4/c1-8-38-27-13-20(6)24(15-23(27)18(2)3)30-34-26-12-10-9-11-22(26)31(36)35(30)33-17-21-14-28(37-7)29(16-25(21)32)39-19(4)5/h9-19H,8H2,1-7H3
• InChIKey: XIEFNXNLWZFOBK-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.53
LogP ≤ 5	7.33
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-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126283026) is 3-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OC(C)C)cc2Br)cc1C(C)C.

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

The InChIKey is XIEFNXNLWZFOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN3O4/c1-8-38-27-13-20(6)24(15-23(27)18(2)3)30-34-26-12-10-9-11-22(26)31(36)35(30)33-17-21-14-28(37-7)29(16-25(21)32)39-19(4)5/h9-19H,8H2,1-7H3.

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

3-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 592.53 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126283026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).