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

C20H21FN2O — CID 27041312

IUPAC(E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cccc(N2CCN(C(=O)/C=C/c3ccccc3F)CC2)c1
InChIInChI=1S/C20H21FN2O/c1-16-5-4-7-18(15-16)22-11-13-23(14-12-22)20(24)10-9-17-6-2-3-8-19(17)21/h2-10,15H,11-14H2,1H3/b10-9+
InChIKeyAFDWSQQARSQHHW-MDZDMXLPSA-N
MW324.40 g/mol
LogP3.50
Rot. Bonds3

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

(E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 27041312) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID27041312
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name(E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cccc(N2CCN(C(=O)/C=C/c3ccccc3F)CC2)c1
InChIInChI=1S/C20H21FN2O/c1-16-5-4-7-18(15-16)22-11-13-23(14-12-22)20(24)10-9-17-6-2-3-8-19(17)21/h2-10,15H,11-14H2,1H3/b10-9+
InChIKeyAFDWSQQARSQHHW-MDZDMXLPSA-N
XLogP3.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.50
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

3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9105628
(E)-3-(2-fluorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 110298665
(E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9254787
(E)-3-[5-(2-fluorophenyl)furan-2-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 27041698
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 57367851
(E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566209
(E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 122332886
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26365764
(E)-3-(2-fluorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350443
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913
(E)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 98935945

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one (CID 27041312) is (E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one is Cc1cccc(N2CCN(C(=O)/C=C/c3ccccc3F)CC2)c1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AFDWSQQARSQHHW-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-16-5-4-7-18(15-16)22-11-13-23(14-12-22)20(24)10-9-17-6-2-3-8-19(17)21/h2-10,15H,11-14H2,1H3/b10-9+.
What are the key properties of (E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 324.40 g/mol, XLogP of 3.50, 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-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 27041312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).