2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

C36H26Cl2N4O3 — CID 126304919

About 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126304919) has the molecular formula C36H26Cl2N4O3 and a molecular weight of 633.54 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126304919
• Molecular Formula: C36H26Cl2N4O3
• Molecular Weight: 633.54 g/mol
• Exact Mass: 632.14
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C36H26Cl2N4O3/c1-22-17-26(23(2)41(22)29-12-14-30(15-13-29)44-21-24-7-9-27(37)10-8-24)20-39-42-35(40-32-6-4-3-5-31(32)36(42)43)34-19-25-18-28(38)11-16-33(25)45-34/h3-20H,21H2,1-2H3
• InChIKey: OFIBZTOPWXENPV-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 74.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.54
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126304919) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is Cc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is OFIBZTOPWXENPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26Cl2N4O3/c1-22-17-26(23(2)41(22)29-12-14-30(15-13-29)44-21-24-7-9-27(37)10-8-24)20-39-42-35(40-32-6-4-3-5-31(32)36(42)43)34-19-25-18-28(38)11-16-33(25)45-34/h3-20H,21H2,1-2H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 633.54 g/mol, XLogP of 8.99, 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-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126304919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).