1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

C28H29FN2O3 — CID 68744086

About 1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 68744086) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 68744086
• Molecular Formula: C28H29FN2O3
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.22
• IUPAC Name: 1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
• SMILES: COc1cccc(-c2ccc(N3CCN(C)CC3)c(C=CC(=O)c3ccc(OC)cc3F)c2)c1
• InChI: InChI=1S/C28H29FN2O3/c1-30-13-15-31(16-14-30)27-11-7-21(20-5-4-6-23(18-20)33-2)17-22(27)8-12-28(32)25-10-9-24(34-3)19-26(25)29/h4-12,17-19H,13-16H2,1-3H3
• InChIKey: GHFDVCCSNDLDSI-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	5.16
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 1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of 1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 68744086) is 1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for 1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is COc1cccc(-c2ccc(N3CCN(C)CC3)c(C=CC(=O)c3ccc(OC)cc3F)c2)c1.

What is the InChIKey of 1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is GHFDVCCSNDLDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-30-13-15-31(16-14-30)27-11-7-21(20-5-4-6-23(18-20)33-2)17-22(27)8-12-28(32)25-10-9-24(34-3)19-26(25)29/h4-12,17-19H,13-16H2,1-3H3.

What are the key properties of 1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 460.55 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68744086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).