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

C27H23Br2ClN4O5 — CID 126329653

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

6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126329653) has the molecular formula C27H23Br2ClN4O5 and a molecular weight of 678.77 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
• PubChem CID: 126329653
• Molecular Formula: C27H23Br2ClN4O5
• Molecular Weight: 678.77 g/mol
• Exact Mass: 675.97
• IUPAC Name: 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1Br
• InChI: InChI=1S/C27H23Br2ClN4O5/c1-3-4-8-23-32-21-10-9-18(28)13-20(21)27(35)33(23)31-14-17-12-22(38-2)26(25(30)24(17)29)39-15-16-6-5-7-19(11-16)34(36)37/h5-7,9-14H,3-4,8,15H2,1-2H3
• InChIKey: PNMPNJLIXDZRGI-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.77
LogP ≤ 5	7.30
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-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126329653) is 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1Br.

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

The InChIKey is PNMPNJLIXDZRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2ClN4O5/c1-3-4-8-23-32-21-10-9-18(28)13-20(21)27(35)33(23)31-14-17-12-22(38-2)26(25(30)24(17)29)39-15-16-6-5-7-19(11-16)34(36)37/h5-7,9-14H,3-4,8,15H2,1-2H3.

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

6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 678.77 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126329653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).