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

C28H29FN2O3 — CID 68743520

IUPAC3-(2-fluoro-4-methoxyphenyl)-1-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cc(-c3ccc(CO)cc3)ccc2N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C28H29FN2O3/c1-30-13-15-31(16-14-30)27-11-8-23(21-5-3-20(19-32)4-6-21)17-25(27)28(33)12-9-22-7-10-24(34-2)18-26(22)29/h3-12,17-18,32H,13-16,19H2,1-2H3
InChIKeyOINKNJAUHXIWOC-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.64
Rot. Bonds7

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

3-(2-fluoro-4-methoxyphenyl)-1-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 68743520) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-1-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyphenyl)-1-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
PubChem CID68743520
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Name3-(2-fluoro-4-methoxyphenyl)-1-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cc(-c3ccc(CO)cc3)ccc2N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C28H29FN2O3/c1-30-13-15-31(16-14-30)27-11-8-23(21-5-3-20(19-32)4-6-21)17-25(27)28(33)12-9-22-7-10-24(34-2)18-26(22)29/h3-12,17-18,32H,13-16,19H2,1-2H3
InChIKeyOINKNJAUHXIWOC-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 3-(2-fluoro-4-methoxyphenyl)-1-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-1-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 68743520) is 3-(2-fluoro-4-methoxyphenyl)-1-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-fluoro-4-methoxyphenyl)-1-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)-1-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is COc1ccc(C=CC(=O)c2cc(-c3ccc(CO)cc3)ccc2N2CCN(C)CC2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)-1-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is OINKNJAUHXIWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-30-13-15-31(16-14-30)27-11-8-23(21-5-3-20(19-32)4-6-21)17-25(27)28(33)12-9-22-7-10-24(34-2)18-26(22)29/h3-12,17-18,32H,13-16,19H2,1-2H3.
What are the key properties of 3-(2-fluoro-4-methoxyphenyl)-1-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
3-(2-fluoro-4-methoxyphenyl)-1-[5-[4-(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 3-(2-fluoro-4-methoxyphenyl)-1-[5-[4-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68743520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).