(E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one

C21H23FN2O2 — CID 42922875

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(C)CC2c2ccccc2)cc1F
InChIInChI=1S/C21H23FN2O2/c1-23-12-13-24(19(15-23)17-6-4-3-5-7-17)21(25)11-9-16-8-10-20(26-2)18(22)14-16/h3-11,14,19H,12-13,15H2,1-2H3/b11-9+
InChIKeyZUOFNMCKDZCEAS-PKNBQFBNSA-N
MW354.43 g/mol
LogP3.36
Rot. Bonds4

About (E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 42922875) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
PubChem CID42922875
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(C)CC2c2ccccc2)cc1F
InChIInChI=1S/C21H23FN2O2/c1-23-12-13-24(19(15-23)17-6-4-3-5-7-17)21(25)11-9-16-8-10-20(26-2)18(22)14-16/h3-11,14,19H,12-13,15H2,1-2H3/b11-9+
InChIKeyZUOFNMCKDZCEAS-PKNBQFBNSA-N
XLogP3.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 55875127
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one
CID 37332937
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 51266674
(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 46533915
4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126795330
2-(2,5-dimethoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 78822334
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 62349302
(E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 86927373
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949818
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 122148051
2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile
CID 51318894

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one (CID 42922875) is (E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(C)CC2c2ccccc2)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is ZUOFNMCKDZCEAS-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-23-12-13-24(19(15-23)17-6-4-3-5-7-17)21(25)11-9-16-8-10-20(26-2)18(22)14-16/h3-11,14,19H,12-13,15H2,1-2H3/b11-9+.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 354.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 42922875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).