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

C24H16ClN3O3 — CID 126302330

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

2-(5-chloro-1-benzofuran-2-yl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126302330) has the molecular formula C24H16ClN3O3 and a molecular weight of 429.86 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126302330
• Molecular Formula: C24H16ClN3O3
• Molecular Weight: 429.86 g/mol
• Exact Mass: 429.09
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C24H16ClN3O3/c1-30-18-6-4-5-15(11-18)14-26-28-23(27-20-8-3-2-7-19(20)24(28)29)22-13-16-12-17(25)9-10-21(16)31-22/h2-14H,1H3
• InChIKey: HJTLQJLPZRGEQI-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.86
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one (CID 126302330) is 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one is COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1.

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

The InChIKey is HJTLQJLPZRGEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O3/c1-30-18-6-4-5-15(11-18)14-26-28-23(27-20-8-3-2-7-19(20)24(28)29)22-13-16-12-17(25)9-10-21(16)31-22/h2-14H,1H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 429.86 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126302330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).