(E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one

C21H21FN2O2 — CID 39566209

IUPAC(E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H21FN2O2/c1-16-6-8-18(9-7-16)21(26)24-14-12-23(13-15-24)20(25)11-10-17-4-2-3-5-19(17)22/h2-11H,12-15H2,1H3/b11-10+
InChIKeyGYHOCARAPHDJLJ-ZHACJKMWSA-N
MW352.41 g/mol
LogP3.13
Rot. Bonds3

About (E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 39566209) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID39566209
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name(E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H21FN2O2/c1-16-6-8-18(9-7-16)21(26)24-14-12-23(13-15-24)20(25)11-10-17-4-2-3-5-19(17)22/h2-11H,12-15H2,1H3/b11-10+
InChIKeyGYHOCARAPHDJLJ-ZHACJKMWSA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 27041312
(E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 108924503
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9105628
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
(E)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108567719
(E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 98935945
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913
(E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9254787
3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108921828
(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 55551303
(E)-3-(2-fluorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878339

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 39566209) is (E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one is Cc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccccc3F)CC2)cc1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GYHOCARAPHDJLJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-16-6-8-18(9-7-16)21(26)24-14-12-23(13-15-24)20(25)11-10-17-4-2-3-5-19(17)22/h2-11H,12-15H2,1H3/b11-10+.
What are the key properties of (E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 352.41 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 39566209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).