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

C28H24N4O7 — CID 126285988

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

3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126285988) has the molecular formula C28H24N4O7 and a molecular weight of 528.52 g/mol. Its IUPAC name is 3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126285988
• Molecular Formula: C28H24N4O7
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.16
• IUPAC Name: 3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC
• InChI: InChI=1S/C28H24N4O7/c1-4-37-24-14-17(13-21(32(34)35)26(24)38-5-2)16-29-31-27(30-20-10-7-6-9-18(20)28(31)33)25-15-19-22(36-3)11-8-12-23(19)39-25/h6-16H,4-5H2,1-3H3
• InChIKey: IPDQCCHHRVEHOH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 131.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126285988) is 3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC.

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

The InChIKey is IPDQCCHHRVEHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O7/c1-4-37-24-14-17(13-21(32(34)35)26(24)38-5-2)16-29-31-27(30-20-10-7-6-9-18(20)28(31)33)25-15-19-22(36-3)11-8-12-23(19)39-25/h6-16H,4-5H2,1-3H3.

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

3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 528.52 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126285988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).