6-bromo-3-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one

C26H22BrClN4O5 — CID 126305839

About 6-bromo-3-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126305839) has the molecular formula C26H22BrClN4O5 and a molecular weight of 585.84 g/mol. Its IUPAC name is 6-bromo-3-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126305839
• Molecular Formula: C26H22BrClN4O5
• Molecular Weight: 585.84 g/mol
• Exact Mass: 584.05
• IUPAC Name: 6-bromo-3-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1
• InChI: InChI=1S/C26H22BrClN4O5/c1-3-5-24-30-22-9-8-18(27)13-20(22)26(33)31(24)29-14-17-11-21(28)25(23(12-17)36-2)37-15-16-6-4-7-19(10-16)32(34)35/h4,6-14H,3,5,15H2,1-2H3
• InChIKey: RLYJCXNSDBWCGE-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.84
LogP ≤ 5	6.14
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 6-bromo-3-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126305839) is 6-bromo-3-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1.

What is the InChIKey of 6-bromo-3-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?

The InChIKey is RLYJCXNSDBWCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN4O5/c1-3-5-24-30-22-9-8-18(27)13-20(22)26(33)31(24)29-14-17-11-21(28)25(23(12-17)36-2)37-15-16-6-4-7-19(10-16)32(34)35/h4,6-14H,3,5,15H2,1-2H3.

What are the key properties of 6-bromo-3-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?

6-bromo-3-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 585.84 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126305839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).