(2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one

C18H22ClFN2O — CID 23657966

IUPAC(2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccccc1F)N1CCN(CCCCl)CC1
InChIInChI=1S/C18H22ClFN2O/c19-10-5-11-21-12-14-22(15-13-21)18(23)9-4-2-7-16-6-1-3-8-17(16)20/h1-4,6-9H,5,10-15H2/b7-2+,9-4+
InChIKeyJJUWYPRAUGXXGP-TUXQVTDXSA-N
MW336.84 g/mol
LogP3.17
Rot. Bonds6

About (2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one

(2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one (PubChem CID 23657966) has the molecular formula C18H22ClFN2O and a molecular weight of 336.84 g/mol. Its IUPAC name is (2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one
PubChem CID23657966
Molecular FormulaC18H22ClFN2O
Molecular Weight336.84 g/mol
Exact Mass336.14
IUPAC Name(2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccccc1F)N1CCN(CCCCl)CC1
InChIInChI=1S/C18H22ClFN2O/c19-10-5-11-21-12-14-22(15-13-21)18(23)9-4-2-7-16-6-1-3-8-17(16)20/h1-4,6-9H,5,10-15H2/b7-2+,9-4+
InChIKeyJJUWYPRAUGXXGP-TUXQVTDXSA-N
XLogP3.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone
CID 53486748
(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9105628
4-(2-aminoethyl)-N-[(E)-2-(2-fluorophenyl)ethenyl]piperazine-1-carboxamide
CID 108904315
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
(E)-3-(2-fluorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878339
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
3-(2,6-difluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]prop-2-en-1-one
CID 72687142
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913
3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108921828
(E)-3-(2-fluorophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566209
(E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9254787
3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 69021228

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one (CID 23657966) is (2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccccc1F)N1CCN(CCCCl)CC1.
What is the InChIKey of (2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one?
The InChIKey is JJUWYPRAUGXXGP-TUXQVTDXSA-N. The full InChI is InChI=1S/C18H22ClFN2O/c19-10-5-11-21-12-14-22(15-13-21)18(23)9-4-2-7-16-6-1-3-8-17(16)20/h1-4,6-9H,5,10-15H2/b7-2+,9-4+.
What are the key properties of (2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one?
(2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one has a molecular weight of 336.84 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[4-(3-chloropropyl)piperazin-1-yl]-5-(2-fluorophenyl)penta-2,4-dien-1-one is sourced from PubChem (CID 23657966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).