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

C32H23BrFN3O5 — CID 126290899

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

3-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126290899) has the molecular formula C32H23BrFN3O5 and a molecular weight of 628.45 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126290899
• Molecular Formula: C32H23BrFN3O5
• Molecular Weight: 628.45 g/mol
• Exact Mass: 627.08
• IUPAC Name: 3-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cc(Br)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OCc1ccccc1F
• InChI: InChI=1S/C32H23BrFN3O5/c1-39-26-12-7-13-27-23(26)16-29(42-27)31-36-25-11-6-4-9-22(25)32(38)37(31)35-17-20-14-21(33)15-28(40-2)30(20)41-18-19-8-3-5-10-24(19)34/h3-17H,18H2,1-2H3
• InChIKey: VVKSTCBVOHBKHR-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 88.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.45
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126290899) is 3-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cc(Br)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OCc1ccccc1F.

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

The InChIKey is VVKSTCBVOHBKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrFN3O5/c1-39-26-12-7-13-27-23(26)16-29(42-27)31-36-25-11-6-4-9-22(25)32(38)37(31)35-17-20-14-21(33)15-28(40-2)30(20)41-18-19-8-3-5-10-24(19)34/h3-17H,18H2,1-2H3.

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

3-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 628.45 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126290899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).