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

C31H21BrClN3O3 — CID 126295555

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

3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126295555) has the molecular formula C31H21BrClN3O3 and a molecular weight of 598.88 g/mol. Its IUPAC name is 3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126295555
• Molecular Formula: C31H21BrClN3O3
• Molecular Weight: 598.88 g/mol
• Exact Mass: 597.05
• IUPAC Name: 3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: Cc1cccc(COc2ccc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc2Br)c1
• InChI: InChI=1S/C31H21BrClN3O3/c1-19-5-4-6-21(13-19)18-38-28-11-9-20(14-25(28)32)17-34-36-30(35-26-8-3-2-7-24(26)31(36)37)29-16-22-15-23(33)10-12-27(22)39-29/h2-17H,18H2,1H3
• InChIKey: MJIIWLSDYKGUJI-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.88
LogP ≤ 5	8.00
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-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126295555) is 3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is Cc1cccc(COc2ccc(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc2Br)c1.

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

The InChIKey is MJIIWLSDYKGUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrClN3O3/c1-19-5-4-6-21(13-19)18-38-28-11-9-20(14-25(28)32)17-34-36-30(35-26-8-3-2-7-24(26)31(36)37)29-16-22-15-23(33)10-12-27(22)39-29/h2-17H,18H2,1H3.

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

3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 598.88 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126295555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).