3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one

C21H19FN2O3 — CID 4863075

About 3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one

3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 4863075) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
• PubChem CID: 4863075
• Molecular Formula: C21H19FN2O3
• Molecular Weight: 366.39 g/mol
• Exact Mass: 366.14
• IUPAC Name: 3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
• SMILES: COc1ccc(C=CC(=O)c2ccn(C)n2)cc1COc1ccc(F)cc1
• InChI: InChI=1S/C21H19FN2O3/c1-24-12-11-19(23-24)20(25)9-3-15-4-10-21(26-2)16(13-15)14-27-18-7-5-17(22)6-8-18/h3-13H,14H2,1-2H3
• InChIKey: VIUXWJANVQHRKD-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.39
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?

The IUPAC name of 3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one (CID 4863075) is 3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one.

What is the SMILES notation for 3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?

The canonical SMILES for 3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2ccn(C)n2)cc1COc1ccc(F)cc1.

What is the InChIKey of 3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?

The InChIKey is VIUXWJANVQHRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-24-12-11-19(23-24)20(25)9-3-15-4-10-21(26-2)16(13-15)14-27-18-7-5-17(22)6-8-18/h3-13H,14H2,1-2H3.

What are the key properties of 3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one?

3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 366.39 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 4863075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).