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

C27H26N4O5 — CID 126301736

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

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 126301736) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126301736
• Molecular Formula: C27H26N4O5
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.19
• IUPAC Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C27H26N4O5/c1-16(2)20-14-21(17(3)12-25(20)36-5)26-29-22-9-7-6-8-19(22)27(32)30(26)28-15-18-10-11-24(35-4)23(13-18)31(33)34/h6-16H,1-5H3
• InChIKey: FGNYUCNVQBVEPU-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	5.30
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 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one (CID 126301736) is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OC)c([N+](=O)[O-])c2)cc1C(C)C.

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

The InChIKey is FGNYUCNVQBVEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-16(2)20-14-21(17(3)12-25(20)36-5)26-29-22-9-7-6-8-19(22)27(32)30(26)28-15-18-10-11-24(35-4)23(13-18)31(33)34/h6-16H,1-5H3.

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

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 486.53 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126301736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).