2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one

C36H27N5O5 — CID 126307980

About 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126307980) has the molecular formula C36H27N5O5 and a molecular weight of 609.64 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126307980
• Molecular Formula: C36H27N5O5
• Molecular Weight: 609.64 g/mol
• Exact Mass: 609.20
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C36H27N5O5/c1-23-18-27(24(2)39(23)28-14-16-30(17-15-28)45-22-25-8-7-10-29(19-25)41(43)44)21-37-40-35(34-20-26-9-3-6-13-33(26)46-34)38-32-12-5-4-11-31(32)36(40)42/h3-21H,22H2,1-2H3
• InChIKey: BHXAPIQABBXIHL-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 117.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.64
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126307980) is 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one is Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is BHXAPIQABBXIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N5O5/c1-23-18-27(24(2)39(23)28-14-16-30(17-15-28)45-22-25-8-7-10-29(19-25)41(43)44)21-37-40-35(34-20-26-9-3-6-13-33(26)46-34)38-32-12-5-4-11-31(32)36(40)42/h3-21H,22H2,1-2H3.

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

2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 609.64 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126307980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).