2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one

C29H28N4O4 — CID 126294699

About 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126294699) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126294699
• Molecular Formula: C29H28N4O4
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.21
• IUPAC Name: 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: Cc1cccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C29H28N4O4/c1-20-8-7-9-21(16-20)19-37-27-15-14-24(33(35)36)17-23(27)18-30-32-28(22-10-3-2-4-11-22)31-26-13-6-5-12-25(26)29(32)34/h5-9,12-18,22H,2-4,10-11,19H2,1H3
• InChIKey: AWQOUGZVPBALSB-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126294699) is 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one is Cc1cccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1.

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

The InChIKey is AWQOUGZVPBALSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-20-8-7-9-21(16-20)19-37-27-15-14-24(33(35)36)17-23(27)18-30-32-28(22-10-3-2-4-11-22)31-26-13-6-5-12-25(26)29(32)34/h5-9,12-18,22H,2-4,10-11,19H2,1H3.

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

2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 496.57 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126294699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).