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

C28H29FN2O3 — CID 68744445

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

1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(1-methylpiperazin-2-yl)phenyl]prop-2-en-1-one (PubChem CID 68744445) 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-(hydroxymethyl)phenyl]-2-(1-methylpiperazin-2-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(1-methylpiperazin-2-yl)phenyl]prop-2-en-1-one
• PubChem CID: 68744445
• Molecular Formula: C28H29FN2O3
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.22
• IUPAC Name: 1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(1-methylpiperazin-2-yl)phenyl]prop-2-en-1-one
• SMILES: COc1ccc(C(=O)C=Cc2cc(-c3cccc(CO)c3)ccc2C2CNCCN2C)c(F)c1
• InChI: InChI=1S/C28H29FN2O3/c1-31-13-12-30-17-27(31)24-9-6-21(20-5-3-4-19(14-20)18-32)15-22(24)7-11-28(33)25-10-8-23(34-2)16-26(25)29/h3-11,14-16,27,30,32H,12-13,17-18H2,1-2H3
• InChIKey: DHDFBBWFWAJFDY-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
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-(hydroxymethyl)phenyl]-2-(1-methylpiperazin-2-yl)phenyl]prop-2-en-1-one?

The IUPAC name of 1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(1-methylpiperazin-2-yl)phenyl]prop-2-en-1-one (CID 68744445) is 1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(1-methylpiperazin-2-yl)phenyl]prop-2-en-1-one.

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

The canonical SMILES for 1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(1-methylpiperazin-2-yl)phenyl]prop-2-en-1-one is COc1ccc(C(=O)C=Cc2cc(-c3cccc(CO)c3)ccc2C2CNCCN2C)c(F)c1.

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

The InChIKey is DHDFBBWFWAJFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-31-13-12-30-17-27(31)24-9-6-21(20-5-3-4-19(14-20)18-32)15-22(24)7-11-28(33)25-10-8-23(34-2)16-26(25)29/h3-11,14-16,27,30,32H,12-13,17-18H2,1-2H3.

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

1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(1-methylpiperazin-2-yl)phenyl]prop-2-en-1-one has a molecular weight of 460.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 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-(hydroxymethyl)phenyl]-2-(1-methylpiperazin-2-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68744445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).