1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde

C25H22FN3O4 — CID 88955333

About 1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde

1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde (PubChem CID 88955333) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde
• PubChem CID: 88955333
• Molecular Formula: C25H22FN3O4
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.16
• IUPAC Name: 1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde
• SMILES: COc1cc(Oc2cc(C=O)cn(C(C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H22FN3O4/c1-16-12-28(15-27-16)22-9-8-21(11-23(22)32-3)33-24-10-18(14-30)13-29(25(24)31)17(2)19-4-6-20(26)7-5-19/h4-15,17H,1-3H3
• InChIKey: AYCHDFMJSJNIIC-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 75.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde?

The IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde (CID 88955333) is 1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde.

What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde?

The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde is COc1cc(Oc2cc(C=O)cn(C(C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde?

The InChIKey is AYCHDFMJSJNIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-16-12-28(15-27-16)22-9-8-21(11-23(22)32-3)33-24-10-18(14-30)13-29(25(24)31)17(2)19-4-6-20(26)7-5-19/h4-15,17H,1-3H3.

What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde?

1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde has a molecular weight of 447.47 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)ethyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenoxy]-6-oxopyridine-3-carbaldehyde is sourced from PubChem (CID 88955333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).