3-[[4-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C31H34N4O5 — CID 126282036

About 3-[[4-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[4-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126282036) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-[[4-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126282036
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: 3-[[4-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O[C@H](C)CC)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C31H34N4O5/c1-7-21(6)40-28-14-13-22(16-27(28)35(37)38)18-32-34-30(33-26-12-10-9-11-23(26)31(34)36)25-17-24(19(3)4)29(39-8-2)15-20(25)5/h9-19,21H,7-8H2,1-6H3/t21-/m1/s1
• InChIKey: MIKDDEZNDLZIDO-OAQYLSRUSA-N
• XLogP: 6.86
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[4-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[4-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126282036) is 3-[[4-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[4-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O[C@H](C)CC)c([N+](=O)[O-])c2)cc1C(C)C.

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

The InChIKey is MIKDDEZNDLZIDO-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-7-21(6)40-28-14-13-22(16-27(28)35(37)38)18-32-34-30(33-26-12-10-9-11-23(26)31(34)36)25-17-24(19(3)4)29(39-8-2)15-20(25)5/h9-19,21H,7-8H2,1-6H3/t21-/m1/s1.

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

3-[[4-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 542.64 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126282036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).