2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

C34H25BrFN3O4 — CID 126285572

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126285572) has the molecular formula C34H25BrFN3O4 and a molecular weight of 638.49 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126285572
• Molecular Formula: C34H25BrFN3O4
• Molecular Weight: 638.49 g/mol
• Exact Mass: 637.10
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C34H25BrFN3O4/c1-3-6-23-15-22(16-30(41-2)32(23)42-20-21-9-12-26(36)13-10-21)19-37-39-33(38-28-8-5-4-7-27(28)34(39)40)31-18-24-17-25(35)11-14-29(24)43-31/h3-5,7-19H,1,6,20H2,2H3
• InChIKey: IQMVICOQKWLNKM-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.49
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (CID 126285572) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(F)cc1.

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

The InChIKey is IQMVICOQKWLNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25BrFN3O4/c1-3-6-23-15-22(16-30(41-2)32(23)42-20-21-9-12-26(36)13-10-21)19-37-39-33(38-28-8-5-4-7-27(28)34(39)40)31-18-24-17-25(35)11-14-29(24)43-31/h3-5,7-19H,1,6,20H2,2H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 638.49 g/mol, XLogP of 7.91, 9 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-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126285572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).