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

C28H29FN2O3 — CID 68745112

IUPAC1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cc(-c3cccc(CO)c3)ccc2N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C28H29FN2O3/c1-30-12-14-31(15-13-30)27-10-6-22(21-5-3-4-20(16-21)19-32)17-23(27)7-11-28(33)25-9-8-24(34-2)18-26(25)29/h3-11,16-18,32H,12-15,19H2,1-2H3
InChIKeyXQBALLMJIULXGO-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.64
Rot. Bonds7

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

1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 68745112) 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-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
PubChem CID68745112
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Name1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cc(-c3cccc(CO)c3)ccc2N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C28H29FN2O3/c1-30-12-14-31(15-13-30)27-10-6-22(21-5-3-4-20(16-21)19-32)17-23(27)7-11-28(33)25-9-8-24(34-2)18-26(25)29/h3-11,16-18,32H,12-15,19H2,1-2H3
InChIKeyXQBALLMJIULXGO-UHFFFAOYSA-N
XLogP4.64
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 68745112) is 1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is COc1ccc(C(=O)C=Cc2cc(-c3cccc(CO)c3)ccc2N2CCN(C)CC2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is XQBALLMJIULXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-30-12-14-31(15-13-30)27-10-6-22(21-5-3-4-20(16-21)19-32)17-23(27)7-11-28(33)25-9-8-24(34-2)18-26(25)29/h3-11,16-18,32H,12-15,19H2,1-2H3.
What are the key properties of 1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 460.55 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 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-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68745112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).