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

C28H29FN2O3 — CID 10253720

IUPAC(E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(-c3ccccc3OC)ccc2N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C28H29FN2O3/c1-30-14-16-31(17-15-30)26-12-8-20(23-6-4-5-7-28(23)34-3)18-21(26)9-13-27(32)24-11-10-22(33-2)19-25(24)29/h4-13,18-19H,14-17H2,1-3H3/b13-9+
InChIKeyGLIUCYLGCVBEDF-UKTHLTGXSA-N
MW460.55 g/mol
LogP5.16
Rot. Bonds7

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

(E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 10253720) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
PubChem CID10253720
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Name(E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(-c3ccccc3OC)ccc2N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C28H29FN2O3/c1-30-14-16-31(17-15-30)26-12-8-20(23-6-4-5-7-28(23)34-3)18-21(26)9-13-27(32)24-11-10-22(33-2)19-25(24)29/h4-13,18-19H,14-17H2,1-3H3/b13-9+
InChIKeyGLIUCYLGCVBEDF-UKTHLTGXSA-N
XLogP5.16
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68747246
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
CID 11443385
3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 69226978
1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68745002
1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744086
(E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one
CID 68746656
3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 68744169
(E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744805
(E)-3-(2-fluoro-4-methoxyphenyl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one
CID 68744400
3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744017
3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 69216080
3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
CID 68742637

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 10253720) is (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc(-c3ccccc3OC)ccc2N2CCN(C)CC2)c(F)c1.
What is the InChIKey of (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is GLIUCYLGCVBEDF-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-30-14-16-31(17-15-30)26-12-8-20(23-6-4-5-7-28(23)34-3)18-21(26)9-13-27(32)24-11-10-22(33-2)19-25(24)29/h4-13,18-19H,14-17H2,1-3H3/b13-9+.
What are the key properties of (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 460.55 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 10253720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).