3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C29H30N4O6 — CID 137036391

About 3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 137036391) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 137036391
• Molecular Formula: C29H30N4O6
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: 3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OCC)c(O)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C29H30N4O6/c1-6-38-25-12-18(5)22(15-21(25)17(3)4)28-31-23-11-9-8-10-20(23)29(35)32(28)30-16-19-13-24(33(36)37)27(34)26(14-19)39-7-2/h8-17,34H,6-7H2,1-5H3
• InChIKey: XMELRXFOJSDGIK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 129.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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 3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 137036391) is 3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OCC)c(O)c([N+](=O)[O-])c2)cc1C(C)C.

What is the InChIKey of 3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is XMELRXFOJSDGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-6-38-25-12-18(5)22(15-21(25)17(3)4)28-31-23-11-9-8-10-20(23)29(35)32(28)30-16-19-13-24(33(36)37)27(34)26(14-19)39-7-2/h8-17,34H,6-7H2,1-5H3.

What are the key properties of 3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 530.58 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 137036391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).