3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

C24H18BrClFN3O4 — CID 126363711

About 3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 126363711) has the molecular formula C24H18BrClFN3O4 and a molecular weight of 546.78 g/mol. Its IUPAC name is 3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
• PubChem CID: 126363711
• Molecular Formula: C24H18BrClFN3O4
• Molecular Weight: 546.78 g/mol
• Exact Mass: 545.02
• IUPAC Name: 3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
• SMILES: CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Cl)c1OCc1cccc(F)c1
• InChI: InChI=1S/C24H18BrClFN3O4/c1-2-33-19-11-15(12-28-30-23(31)17-8-3-4-9-18(17)29-24(30)32)20(25)21(26)22(19)34-13-14-6-5-7-16(27)10-14/h3-12H,2,13H2,1H3,(H,29,32)
• InChIKey: MATXJBOJRINLHM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.78
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The IUPAC name of 3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 126363711) is 3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.

What is the SMILES notation for 3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The canonical SMILES for 3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)c(Cl)c1OCc1cccc(F)c1.

What is the InChIKey of 3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The InChIKey is MATXJBOJRINLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClFN3O4/c1-2-33-19-11-15(12-28-30-23(31)17-8-3-4-9-18(17)29-24(30)32)20(25)21(26)22(19)34-13-14-6-5-7-16(27)10-14/h3-12H,2,13H2,1H3,(H,29,32).

What are the key properties of 3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?

3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 546.78 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 126363711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).