6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

C28H25BrFN3O3 — CID 126313237

About 6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126313237) has the molecular formula C28H25BrFN3O3 and a molecular weight of 550.43 g/mol. Its IUPAC name is 6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126313237
• Molecular Formula: C28H25BrFN3O3
• Molecular Weight: 550.43 g/mol
• Exact Mass: 549.11
• IUPAC Name: 6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C28H25BrFN3O3/c1-4-6-20-13-19(14-25(35-3)27(20)36-17-18-7-10-22(30)11-8-18)16-31-33-26(5-2)32-24-12-9-21(29)15-23(24)28(33)34/h4,7-16H,1,5-6,17H2,2-3H3
• InChIKey: QWYROUUAAVJTDA-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.43
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (CID 126313237) is 6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccc(F)cc1.

What is the InChIKey of 6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The InChIKey is QWYROUUAAVJTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrFN3O3/c1-4-6-20-13-19(14-25(35-3)27(20)36-17-18-7-10-22(30)11-8-18)16-31-33-26(5-2)32-24-12-9-21(29)15-23(24)28(33)34/h4,7-16H,1,5-6,17H2,2-3H3.

What are the key properties of 6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 550.43 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-ethyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126313237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).