3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C28H25BrN4O4 — CID 126287645

About 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126287645) has the molecular formula C28H25BrN4O4 and a molecular weight of 561.44 g/mol. Its IUPAC name is 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126287645
• Molecular Formula: C28H25BrN4O4
• Molecular Weight: 561.44 g/mol
• Exact Mass: 560.11
• IUPAC Name: 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc(Br)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H25BrN4O4/c29-22-13-10-19(11-14-22)18-37-26-15-12-20(16-25(26)33(35)36)17-30-32-27(21-6-2-1-3-7-21)31-24-9-5-4-8-23(24)28(32)34/h4-5,8-17,21H,1-3,6-7,18H2
• InChIKey: DQBVTUFSYKZDLM-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.44
LogP ≤ 5	6.58
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 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126287645) is 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

What is the SMILES notation for 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The canonical SMILES for 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(OCc2ccc(Br)cc2)c([N+](=O)[O-])c1.

What is the InChIKey of 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The InChIKey is DQBVTUFSYKZDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN4O4/c29-22-13-10-19(11-14-22)18-37-26-15-12-20(16-25(26)33(35)36)17-30-32-27(21-6-2-1-3-7-21)31-24-9-5-4-8-23(24)28(32)34/h4-5,8-17,21H,1-3,6-7,18H2.

What are the key properties of 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 561.44 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126287645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).