6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one

C34H32BrClN4O2 — CID 126323092

About 6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126323092) has the molecular formula C34H32BrClN4O2 and a molecular weight of 644.01 g/mol. Its IUPAC name is 6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126323092
• Molecular Formula: C34H32BrClN4O2
• Molecular Weight: 644.01 g/mol
• Exact Mass: 642.14
• IUPAC Name: 6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: Cc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C34H32BrClN4O2/c1-22-18-26(23(2)39(22)29-13-15-30(16-14-29)42-21-24-8-11-28(36)12-9-24)20-37-40-33(25-6-4-3-5-7-25)38-32-17-10-27(35)19-31(32)34(40)41/h8-20,25H,3-7,21H2,1-2H3
• InChIKey: NVGPZPFHOJNRJY-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 61.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.01
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126323092) is 6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is Cc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1.

What is the InChIKey of 6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The InChIKey is NVGPZPFHOJNRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BrClN4O2/c1-22-18-26(23(2)39(22)29-13-15-30(16-14-29)42-21-24-8-11-28(36)12-9-24)20-37-40-33(25-6-4-3-5-7-25)38-32-17-10-27(35)19-31(32)34(40)41/h8-20,25H,3-7,21H2,1-2H3.

What are the key properties of 6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?

6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 644.01 g/mol, XLogP of 8.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126323092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).