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

C34H32BrN3O4 — CID 126313766

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

3-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126313766) has the molecular formula C34H32BrN3O4 and a molecular weight of 626.55 g/mol. Its IUPAC name is 3-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126313766
• Molecular Formula: C34H32BrN3O4
• Molecular Weight: 626.55 g/mol
• Exact Mass: 625.16
• IUPAC Name: 3-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(OC)c2OCc2ccccc2)cc1C(C)C
• InChI: InChI=1S/C34H32BrN3O4/c1-21(2)27-18-28(22(3)15-30(27)40-4)33-37-29-14-10-9-13-26(29)34(39)38(33)36-19-24-16-25(35)17-31(41-5)32(24)42-20-23-11-7-6-8-12-23/h6-19,21H,20H2,1-5H3
• InChIKey: UFYDNMVLZFQWEM-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.55
LogP ≤ 5	7.74
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-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126313766) is 3-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(OC)c2OCc2ccccc2)cc1C(C)C.

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

The InChIKey is UFYDNMVLZFQWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BrN3O4/c1-21(2)27-18-28(22(3)15-30(27)40-4)33-37-29-14-10-9-13-26(29)34(39)38(33)36-19-24-16-25(35)17-31(41-5)32(24)42-20-23-11-7-6-8-12-23/h6-19,21H,20H2,1-5H3.

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

3-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 626.55 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126313766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).