(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one

C19H21FN2O3 — CID 46547105

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(Cc3ccco3)CC2)cc1F
InChIInChI=1S/C19H21FN2O3/c1-24-18-6-4-15(13-17(18)20)5-7-19(23)22-10-8-21(9-11-22)14-16-3-2-12-25-16/h2-7,12-13H,8-11,14H2,1H3/b7-5+
InChIKeyUUFCFJCEFHWFSE-FNORWQNLSA-N
MW344.39 g/mol
LogP2.78
Rot. Bonds5

About (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 46547105) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID46547105
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(Cc3ccco3)CC2)cc1F
InChIInChI=1S/C19H21FN2O3/c1-24-18-6-4-15(13-17(18)20)5-7-19(23)22-10-8-21(9-11-22)14-16-3-2-12-25-16/h2-7,12-13H,8-11,14H2,1H3/b7-5+
InChIKeyUUFCFJCEFHWFSE-FNORWQNLSA-N
XLogP2.78
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55526801
(E)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 9034480
3-(3-fluoro-4-methoxyphenyl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 91942078
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 126781131
(E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 54874934
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 126781130
(E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86913295
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181743
(E)-3-(2-chlorophenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 19572378
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 62349302
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 46547105) is (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(Cc3ccco3)CC2)cc1F.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UUFCFJCEFHWFSE-FNORWQNLSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-24-18-6-4-15(13-17(18)20)5-7-19(23)22-10-8-21(9-11-22)14-16-3-2-12-25-16/h2-7,12-13H,8-11,14H2,1H3/b7-5+.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 344.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46547105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).