2-(5-chloro-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one

C33H23ClN4O2 — CID 126294810

About 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one (PubChem CID 126294810) has the molecular formula C33H23ClN4O2 and a molecular weight of 543.03 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
• PubChem CID: 126294810
• Molecular Formula: C33H23ClN4O2
• Molecular Weight: 543.03 g/mol
• Exact Mass: 542.15
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
• SMILES: Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1cccc2ccccc12
• InChI: InChI=1S/C33H23ClN4O2/c1-20-16-24(21(2)37(20)29-13-7-9-22-8-3-4-10-26(22)29)19-35-38-32(36-28-12-6-5-11-27(28)33(38)39)31-18-23-17-25(34)14-15-30(23)40-31/h3-19H,1-2H3
• InChIKey: BCFCFGKWFHGKDH-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 65.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.03
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one (CID 126294810) is 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one is Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1cccc2ccccc12.

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

The InChIKey is BCFCFGKWFHGKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClN4O2/c1-20-16-24(21(2)37(20)29-13-7-9-22-8-3-4-10-26(22)29)19-35-38-32(36-28-12-6-5-11-27(28)33(38)39)31-18-23-17-25(34)14-15-30(23)40-31/h3-19H,1-2H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one has a molecular weight of 543.03 g/mol, XLogP of 7.91, 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-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126294810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).