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

C32H36BrN3O4 — CID 126307780

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

3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126307780) has the molecular formula C32H36BrN3O4 and a molecular weight of 606.56 g/mol. Its IUPAC name is 3-[(2-bromo-5-ethoxy-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-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126307780
• Molecular Formula: C32H36BrN3O4
• Molecular Weight: 606.56 g/mol
• Exact Mass: 605.19
• IUPAC Name: 3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)c(Br)cc1OC(C)C
• InChI: InChI=1S/C32H36BrN3O4/c1-8-38-28-14-21(7)25(16-24(28)19(3)4)31-35-27-13-11-10-12-23(27)32(37)36(31)34-18-22-15-29(39-9-2)30(17-26(22)33)40-20(5)6/h10-20H,8-9H2,1-7H3
• InChIKey: CWMZWLGUAKNBJN-UHFFFAOYSA-N
• XLogP: 7.72
• 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	606.56
LogP ≤ 5	7.72
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-ethoxy-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-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126307780) is 3-[(2-bromo-5-ethoxy-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-ethoxy-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-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)c(Br)cc1OC(C)C.

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

The InChIKey is CWMZWLGUAKNBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrN3O4/c1-8-38-28-14-21(7)25(16-24(28)19(3)4)31-35-27-13-11-10-12-23(27)32(37)36(31)34-18-22-15-29(39-9-2)30(17-26(22)33)40-20(5)6/h10-20H,8-9H2,1-7H3.

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

3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 606.56 g/mol, XLogP of 7.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126307780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).