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

C36H36N4O6 — CID 126305879

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

3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126305879) has the molecular formula C36H36N4O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is 3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126305879
• Molecular Formula: C36H36N4O6
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.26
• IUPAC Name: 3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C)c1
• InChI: InChI=1S/C36H36N4O6/c1-7-45-33-18-26(17-31(40(42)43)34(33)46-21-25-12-10-11-23(4)15-25)20-37-39-35(38-30-14-9-8-13-27(30)36(39)41)29-19-28(22(2)3)32(44-6)16-24(29)5/h8-20,22H,7,21H2,1-6H3
• InChIKey: UTUZFCIPDPMUEJ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 118.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126305879) is 3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C)c1.

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

The InChIKey is UTUZFCIPDPMUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O6/c1-7-45-33-18-26(17-31(40(42)43)34(33)46-21-25-12-10-11-23(4)15-25)20-37-39-35(38-30-14-9-8-13-27(30)36(39)41)29-19-28(22(2)3)32(44-6)16-24(29)5/h8-20,22H,7,21H2,1-6H3.

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

3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 620.71 g/mol, XLogP of 7.58, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126305879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).