3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C29H26N4O7 — CID 126288556

About 3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126288556) has the molecular formula C29H26N4O7 and a molecular weight of 542.55 g/mol. Its IUPAC name is 3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126288556
• Molecular Formula: C29H26N4O7
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.18
• IUPAC Name: 3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)C
• InChI: InChI=1S/C29H26N4O7/c1-5-38-25-14-18(13-22(33(35)36)27(25)39-17(2)3)16-30-32-28(31-21-10-7-6-9-19(21)29(32)34)26-15-20-23(37-4)11-8-12-24(20)40-26/h6-17H,5H2,1-4H3
• InChIKey: GQUXIJOJXCBBDP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 131.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	5.79
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-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126288556) is 3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)C.

What is the InChIKey of 3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is GQUXIJOJXCBBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O7/c1-5-38-25-14-18(13-22(33(35)36)27(25)39-17(2)3)16-30-32-28(31-21-10-7-6-9-19(21)29(32)34)26-15-20-23(37-4)11-8-12-24(20)40-26/h6-17H,5H2,1-4H3.

What are the key properties of 3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 542.55 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126288556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).