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

C32H23BrClN3O5 — CID 126294137

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

3-[(2-bromo-3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126294137) has the molecular formula C32H23BrClN3O5 and a molecular weight of 644.91 g/mol. Its IUPAC name is 3-[(2-bromo-3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(2-bromo-3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126294137
• Molecular Formula: C32H23BrClN3O5
• Molecular Weight: 644.91 g/mol
• Exact Mass: 643.05
• IUPAC Name: 3-[(2-bromo-3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccccc1
• InChI: InChI=1S/C32H23BrClN3O5/c1-39-24-13-8-14-25-22(24)16-27(42-25)31-36-23-12-7-6-11-21(23)32(38)37(31)35-17-20-15-26(40-2)30(29(34)28(20)33)41-18-19-9-4-3-5-10-19/h3-17H,18H2,1-2H3
• InChIKey: BKVNJOBBWNJHGJ-UHFFFAOYSA-N
• XLogP: 7.70
• 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	644.91
LogP ≤ 5	7.70
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-[(2-bromo-3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[(2-bromo-3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126294137) is 3-[(2-bromo-3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[(2-bromo-3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccccc1.

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

The InChIKey is BKVNJOBBWNJHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrClN3O5/c1-39-24-13-8-14-25-22(24)16-27(42-25)31-36-23-12-7-6-11-21(23)32(38)37(31)35-17-20-15-26(40-2)30(29(34)28(20)33)41-18-19-9-4-3-5-10-19/h3-17H,18H2,1-2H3.

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

3-[(2-bromo-3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 644.91 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-bromo-3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126294137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).