3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

C27H26F2N2O2 — CID 68744017

About 3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 68744017) has the molecular formula C27H26F2N2O2 and a molecular weight of 448.51 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 68744017
• Molecular Formula: C27H26F2N2O2
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.20
• IUPAC Name: 3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
• SMILES: COc1ccccc1-c1ccc(N2CCN(C)CC2)c(C(=O)C=Cc2c(F)cccc2F)c1
• InChI: InChI=1S/C27H26F2N2O2/c1-30-14-16-31(17-15-30)25-12-10-19(20-6-3-4-9-27(20)33-2)18-22(25)26(32)13-11-21-23(28)7-5-8-24(21)29/h3-13,18H,14-17H2,1-2H3
• InChIKey: JGMYQDJQSIEVHK-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of 3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 68744017) is 3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for 3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for 3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is COc1ccccc1-c1ccc(N2CCN(C)CC2)c(C(=O)C=Cc2c(F)cccc2F)c1.

What is the InChIKey of 3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is JGMYQDJQSIEVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O2/c1-30-14-16-31(17-15-30)25-12-10-19(20-6-3-4-9-27(20)33-2)18-22(25)26(32)13-11-21-23(28)7-5-8-24(21)29/h3-13,18H,14-17H2,1-2H3.

What are the key properties of 3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?

3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 448.51 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68744017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).