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

C35H34N4O5 — CID 126298298

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

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126298298) has the molecular formula C35H34N4O5 and a molecular weight of 590.68 g/mol. Its IUPAC name is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126298298
• Molecular Formula: C35H34N4O5
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.25
• IUPAC Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc([N+](=O)[O-])ccc2OCc2ccc(C)cc2)cc1C(C)C
• InChI: InChI=1S/C35H34N4O5/c1-6-43-33-17-24(5)30(19-29(33)22(2)3)34-37-31-10-8-7-9-28(31)35(40)38(34)36-20-26-18-27(39(41)42)15-16-32(26)44-21-25-13-11-23(4)12-14-25/h7-20,22H,6,21H2,1-5H3
• InChIKey: ZTHKFGSKIPLOCW-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	7.57
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-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126298298) is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc([N+](=O)[O-])ccc2OCc2ccc(C)cc2)cc1C(C)C.

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

The InChIKey is ZTHKFGSKIPLOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O5/c1-6-43-33-17-24(5)30(19-29(33)22(2)3)34-37-31-10-8-7-9-28(31)35(40)38(34)36-20-26-18-27(39(41)42)15-16-32(26)44-21-25-13-11-23(4)12-14-25/h7-20,22H,6,21H2,1-5H3.

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

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 590.68 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126298298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).