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

C29H32FN2O3+ — CID 69226978

IUPAC3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cc(-c3ccccc3OC)ccc2N2CC[N+](C)(C)CC2)c(F)c1
InChIInChI=1S/C29H32FN2O3/c1-32(2)17-15-31(16-18-32)27-13-9-21(24-7-5-6-8-29(24)35-4)19-22(27)10-14-28(33)25-12-11-23(34-3)20-26(25)30/h5-14,19-20H,15-18H2,1-4H3/q+1
InChIKeySUMAAPFMLYDCGH-UHFFFAOYSA-N
MW475.58 g/mol
LogP5.30
Rot. Bonds7

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

3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 69226978) has the molecular formula C29H32FN2O3+ and a molecular weight of 475.58 g/mol. Its IUPAC name is 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
PubChem CID69226978
Molecular FormulaC29H32FN2O3+
Molecular Weight475.58 g/mol
Exact Mass475.24
IUPAC Name3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2cc(-c3ccccc3OC)ccc2N2CC[N+](C)(C)CC2)c(F)c1
InChIInChI=1S/C29H32FN2O3/c1-32(2)17-15-31(16-18-32)27-13-9-21(24-7-5-6-8-29(24)35-4)19-22(27)10-14-28(33)25-12-11-23(34-3)20-26(25)30/h5-14,19-20H,15-18H2,1-4H3/q+1
InChIKeySUMAAPFMLYDCGH-UHFFFAOYSA-N
XLogP5.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 10253720
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
CID 11443385
1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68745002
(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
1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744086
(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-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 69216080
3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 68744169
3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744017
tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
CID 68745443

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 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) is 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2cc(-c3ccccc3OC)ccc2N2CC[N+](C)(C)CC2)c(F)c1.
What is the InChIKey of 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is SUMAAPFMLYDCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN2O3/c1-32(2)17-15-31(16-18-32)27-13-9-21(24-7-5-6-8-29(24)35-4)19-22(27)10-14-28(33)25-12-11-23(34-3)20-26(25)30/h5-14,19-20H,15-18H2,1-4H3/q+1.
What are the key properties of 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 475.58 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 69226978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).