3-[[5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C33H28Br2ClN3O3 — CID 126282122

About 3-[[5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126282122) has the molecular formula C33H28Br2ClN3O3 and a molecular weight of 709.87 g/mol. Its IUPAC name is 3-[[5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126282122
• Molecular Formula: C33H28Br2ClN3O3
• Molecular Weight: 709.87 g/mol
• Exact Mass: 707.02
• IUPAC Name: 3-[[5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)ccc2OCc2ccc(Br)cc2Br)cc1C(C)C
• InChI: InChI=1S/C33H28Br2ClN3O3/c1-19(2)26-16-27(20(3)13-31(26)41-4)32-38-29-8-6-5-7-25(29)33(40)39(32)37-17-22-14-24(36)11-12-30(22)42-18-21-9-10-23(34)15-28(21)35/h5-17,19H,18H2,1-4H3
• InChIKey: NJJGLTCIWIYEPX-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.87
LogP ≤ 5	9.14
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-[[5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126282122) is 3-[[5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)ccc2OCc2ccc(Br)cc2Br)cc1C(C)C.

What is the InChIKey of 3-[[5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is NJJGLTCIWIYEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Br2ClN3O3/c1-19(2)26-16-27(20(3)13-31(26)41-4)32-38-29-8-6-5-7-25(29)33(40)39(32)37-17-22-14-24(36)11-12-30(22)42-18-21-9-10-23(34)15-28(21)35/h5-17,19H,18H2,1-4H3.

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

3-[[5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 709.87 g/mol, XLogP of 9.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126282122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).