3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

C31H24N4O4 — CID 126285412

About 3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid

3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (PubChem CID 126285412) has the molecular formula C31H24N4O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is 3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• PubChem CID: 126285412
• Molecular Formula: C31H24N4O4
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.18
• IUPAC Name: 3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1-n1c(C)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1C
• InChI: InChI=1S/C31H24N4O4/c1-18-12-13-22(31(37)38)15-26(18)34-19(2)14-23(20(34)3)17-32-35-29(28-16-21-8-4-7-11-27(21)39-28)33-25-10-6-5-9-24(25)30(35)36/h4-17H,1-3H3,(H,37,38)
• InChIKey: GNAPBXUGFCLNHA-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 102.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
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 3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid (CID 126285412) is 3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid.

What is the SMILES notation for 3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The canonical SMILES for 3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1c(C)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1C.

What is the InChIKey of 3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

The InChIKey is GNAPBXUGFCLNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O4/c1-18-12-13-22(31(37)38)15-26(18)34-19(2)14-23(20(34)3)17-32-35-29(28-16-21-8-4-7-11-27(21)39-28)33-25-10-6-5-9-24(25)30(35)36/h4-17H,1-3H3,(H,37,38).

What are the key properties of 3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid?

3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid has a molecular weight of 516.56 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 126285412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).