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

C30H31BrClN3O3 — CID 126296412

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

3-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126296412) has the molecular formula C30H31BrClN3O3 and a molecular weight of 596.95 g/mol. Its IUPAC name is 3-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126296412
• Molecular Formula: C30H31BrClN3O3
• Molecular Weight: 596.95 g/mol
• Exact Mass: 595.12
• IUPAC Name: 3-[(3-bromo-5-chloro-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(Cl)c(OC(C)C)c(Br)c2)cc1C(C)C
• InChI: InChI=1S/C30H31BrClN3O3/c1-7-37-27-12-19(6)23(15-22(27)17(2)3)29-34-26-11-9-8-10-21(26)30(36)35(29)33-16-20-13-24(31)28(25(32)14-20)38-18(4)5/h8-18H,7H2,1-6H3
• InChIKey: KPEFZZYHSHJISW-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.95
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126296412) is 3-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[(3-bromo-5-chloro-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(Cl)c(OC(C)C)c(Br)c2)cc1C(C)C.

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

The InChIKey is KPEFZZYHSHJISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrClN3O3/c1-7-37-27-12-19(6)23(15-22(27)17(2)3)29-34-26-11-9-8-10-21(26)30(36)35(29)33-16-20-13-24(31)28(25(32)14-20)38-18(4)5/h8-18H,7H2,1-6H3.

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

3-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 596.95 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126296412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).