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

C38H38N4O6 — CID 126299795

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

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126299795) has the molecular formula C38H38N4O6 and a molecular weight of 646.74 g/mol. Its IUPAC name is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126299795
• Molecular Formula: C38H38N4O6
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.28
• IUPAC Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C38H38N4O6/c1-7-11-28-19-27(20-35(46-6)36(28)48-23-26-14-16-29(17-15-26)42(44)45)22-39-41-37(40-33-13-10-9-12-30(33)38(41)43)32-21-31(24(3)4)34(47-8-2)18-25(32)5/h7,9-10,12-22,24H,1,8,11,23H2,2-6H3
• InChIKey: IYRQGKUODBEIQS-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 118.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (CID 126299795) is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is IYRQGKUODBEIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O6/c1-7-11-28-19-27(20-35(46-6)36(28)48-23-26-14-16-29(17-15-26)42(44)45)22-39-41-37(40-33-13-10-9-12-30(33)38(41)43)32-21-31(24(3)4)34(47-8-2)18-25(32)5/h7,9-10,12-22,24H,1,8,11,23H2,2-6H3.

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

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 646.74 g/mol, XLogP of 8.00, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126299795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).