2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one

C31H21BrClN3O4 — CID 126299480

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126299480) has the molecular formula C31H21BrClN3O4 and a molecular weight of 614.88 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126299480
• Molecular Formula: C31H21BrClN3O4
• Molecular Weight: 614.88 g/mol
• Exact Mass: 613.04
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C31H21BrClN3O4/c1-38-28-14-19(10-12-27(28)39-18-20-6-2-4-8-24(20)33)17-34-36-30(35-25-9-5-3-7-23(25)31(36)37)29-16-21-15-22(32)11-13-26(21)40-29/h2-17H,18H2,1H3
• InChIKey: KCNSQQOLKFSFSB-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.88
LogP ≤ 5	7.70
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 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126299480) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)ccc1OCc1ccccc1Cl.

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

The InChIKey is KCNSQQOLKFSFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrClN3O4/c1-38-28-14-19(10-12-27(28)39-18-20-6-2-4-8-24(20)33)17-34-36-30(35-25-9-5-3-7-23(25)31(36)37)29-16-21-15-22(32)11-13-26(21)40-29/h2-17H,18H2,1H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 614.88 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126299480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).