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

C32H23BrClN3O4 — CID 126305576

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

2-(1-benzofuran-2-yl)-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126305576) has the molecular formula C32H23BrClN3O4 and a molecular weight of 628.91 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126305576
• Molecular Formula: C32H23BrClN3O4
• Molecular Weight: 628.91 g/mol
• Exact Mass: 627.06
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccccc1
• InChI: InChI=1S/C32H23BrClN3O4/c1-2-39-26-17-22(28(33)29(34)30(26)40-19-20-10-4-3-5-11-20)18-35-37-31(27-16-21-12-6-9-15-25(21)41-27)36-24-14-8-7-13-23(24)32(37)38/h3-18H,2,19H2,1H3
• InChIKey: QDXOZCUTNANLIW-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.91
LogP ≤ 5	8.09
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-(1-benzofuran-2-yl)-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one (CID 126305576) is 2-(1-benzofuran-2-yl)-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccccc1.

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

The InChIKey is QDXOZCUTNANLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrClN3O4/c1-2-39-26-17-22(28(33)29(34)30(26)40-19-20-10-4-3-5-11-20)18-35-37-31(27-16-21-12-6-9-15-25(21)41-27)36-24-14-8-7-13-23(24)32(37)38/h3-18H,2,19H2,1H3.

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

2-(1-benzofuran-2-yl)-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 628.91 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[(2-bromo-3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126305576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).