3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C32H23Br2N3O4 — CID 126287811

About 3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126287811) has the molecular formula C32H23Br2N3O4 and a molecular weight of 673.36 g/mol. Its IUPAC name is 3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126287811
• Molecular Formula: C32H23Br2N3O4
• Molecular Weight: 673.36 g/mol
• Exact Mass: 671.01
• IUPAC Name: 3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)c(OCc4ccc(C)cc4)c(Br)c3)cc12
• InChI: InChI=1S/C32H23Br2N3O4/c1-19-10-12-20(13-11-19)18-40-30-24(33)14-21(15-25(30)34)17-35-37-31(36-26-7-4-3-6-22(26)32(37)38)29-16-23-27(39-2)8-5-9-28(23)41-29/h3-17H,18H2,1-2H3
• InChIKey: LIGSPLLFXZQCRO-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.36
LogP ≤ 5	8.11
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-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126287811) is 3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Br)c(OCc4ccc(C)cc4)c(Br)c3)cc12.

What is the InChIKey of 3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is LIGSPLLFXZQCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Br2N3O4/c1-19-10-12-20(13-11-19)18-40-30-24(33)14-21(15-25(30)34)17-35-37-31(36-26-7-4-3-6-22(26)32(37)38)29-16-23-27(39-2)8-5-9-28(23)41-29/h3-17H,18H2,1-2H3.

What are the key properties of 3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 673.36 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126287811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).