6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C27H24BrFN4O5 — CID 126308631

About 6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126308631) has the molecular formula C27H24BrFN4O5 and a molecular weight of 583.41 g/mol. Its IUPAC name is 6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126308631
• Molecular Formula: C27H24BrFN4O5
• Molecular Weight: 583.41 g/mol
• Exact Mass: 582.09
• IUPAC Name: 6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(F)c1
• InChI: InChI=1S/C27H24BrFN4O5/c1-4-37-24-12-18(11-23(33(35)36)25(24)38-15-17-6-5-7-20(29)10-17)14-30-32-26(16(2)3)31-22-9-8-19(28)13-21(22)27(32)34/h5-14,16H,4,15H2,1-3H3
• InChIKey: DZTLVCNEJKGOHH-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.41
LogP ≤ 5	6.19
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-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126308631) is 6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(F)c1.

What is the InChIKey of 6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

The InChIKey is DZTLVCNEJKGOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrFN4O5/c1-4-37-24-12-18(11-23(33(35)36)25(24)38-15-17-6-5-7-20(29)10-17)14-30-32-26(16(2)3)31-22-9-8-19(28)13-21(22)27(32)34/h5-14,16H,4,15H2,1-3H3.

What are the key properties of 6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?

6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 583.41 g/mol, XLogP of 6.19, 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-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126308631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).