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

C29H31FN2O2 — CID 68744169

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

3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 68744169) has the molecular formula C29H31FN2O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 68744169
• Molecular Formula: C29H31FN2O2
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.24
• IUPAC Name: 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C(=O)C=Cc2cc(-c3cc(C)cc(C)c3)ccc2N2CCN(C)CC2)c(F)c1
• InChI: InChI=1S/C29H31FN2O2/c1-20-15-21(2)17-24(16-20)22-5-9-28(32-13-11-31(3)12-14-32)23(18-22)6-10-29(33)26-8-7-25(34-4)19-27(26)30/h5-10,15-19H,11-14H2,1-4H3
• InChIKey: WVBSXEWAGJKDAL-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	5.77
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-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (CID 68744169) is 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2cc(-c3cc(C)cc(C)c3)ccc2N2CCN(C)CC2)c(F)c1.

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

The InChIKey is WVBSXEWAGJKDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O2/c1-20-15-21(2)17-24(16-20)22-5-9-28(32-13-11-31(3)12-14-32)23(18-22)6-10-29(33)26-8-7-25(34-4)19-27(26)30/h5-10,15-19H,11-14H2,1-4H3.

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

3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 458.58 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 68744169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).