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

C33H30N4O5 — CID 126289826

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

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126289826) has the molecular formula C33H30N4O5 and a molecular weight of 562.63 g/mol. Its IUPAC name is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126289826
• Molecular Formula: C33H30N4O5
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.22
• IUPAC Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCc3cccc([N+](=O)[O-])c3)c2)cc1C(C)C
• InChI: InChI=1S/C33H30N4O5/c1-21(2)28-18-29(22(3)15-31(28)41-4)32-35-30-14-6-5-13-27(30)33(38)36(32)34-19-23-9-8-12-26(17-23)42-20-24-10-7-11-25(16-24)37(39)40/h5-19,21H,20H2,1-4H3
• InChIKey: SGGFFECSGCFOFN-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	6.87
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-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126289826) is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCc3cccc([N+](=O)[O-])c3)c2)cc1C(C)C.

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

The InChIKey is SGGFFECSGCFOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O5/c1-21(2)28-18-29(22(3)15-31(28)41-4)32-35-30-14-6-5-13-27(30)33(38)36(32)34-19-23-9-8-12-26(17-23)42-20-24-10-7-11-25(16-24)37(39)40/h5-19,21H,20H2,1-4H3.

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

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 562.63 g/mol, XLogP of 6.87, 9 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-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126289826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).