2-(5-chloro-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

C28H22Br2ClN3O4 — CID 126290259

About 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126290259) has the molecular formula C28H22Br2ClN3O4 and a molecular weight of 659.76 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126290259
• Molecular Formula: C28H22Br2ClN3O4
• Molecular Weight: 659.76 g/mol
• Exact Mass: 656.97
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OC(C)C
• InChI: InChI=1S/C28H22Br2ClN3O4/c1-4-36-22-13-17(24(29)25(30)26(22)37-15(2)3)14-32-34-27(33-20-8-6-5-7-19(20)28(34)35)23-12-16-11-18(31)9-10-21(16)38-23/h5-15H,4H2,1-3H3
• InChIKey: KUNGAKLNQDUWPG-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.76
LogP ≤ 5	8.06
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-(5-chloro-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (CID 126290259) is 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OC(C)C.

What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?

The InChIKey is KUNGAKLNQDUWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Br2ClN3O4/c1-4-36-22-13-17(24(29)25(30)26(22)37-15(2)3)14-32-34-27(33-20-8-6-5-7-19(20)28(34)35)23-12-16-11-18(31)9-10-21(16)38-23/h5-15H,4H2,1-3H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 659.76 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126290259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).