2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one

C32H24BrN3O5 — CID 126298895

About 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126298895) has the molecular formula C32H24BrN3O5 and a molecular weight of 610.46 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126298895
• Molecular Formula: C32H24BrN3O5
• Molecular Weight: 610.46 g/mol
• Exact Mass: 609.09
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C32H24BrN3O5/c1-38-27-15-21(16-28(39-2)30(27)40-19-20-11-13-23(33)14-12-20)18-34-36-31(29-17-22-7-3-6-10-26(22)41-29)35-25-9-5-4-8-24(25)32(36)37/h3-18H,19H2,1-2H3
• InChIKey: VANPXVSCJQULGU-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 88.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.46
LogP ≤ 5	7.05
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 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one (CID 126298895) is 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OCc1ccc(Br)cc1.

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

The InChIKey is VANPXVSCJQULGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrN3O5/c1-38-27-15-21(16-28(39-2)30(27)40-19-20-11-13-23(33)14-12-20)18-34-36-31(29-17-22-7-3-6-10-26(22)41-29)35-25-9-5-4-8-24(25)32(36)37/h3-18H,19H2,1-2H3.

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

2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 610.46 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126298895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).