(E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one

C18H19N3O4 — CID 21211975

IUPAC(E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C18H19N3O4/c1-14-13-15(21(23)24)4-6-17(14)19-8-10-20(11-9-19)18(22)7-5-16-3-2-12-25-16/h2-7,12-13H,8-11H2,1H3/b7-5+
InChIKeyPJQMDEFNDBYHJX-FNORWQNLSA-N
MW341.37 g/mol
LogP2.86
Rot. Bonds4

About (E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 21211975) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID21211975
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C18H19N3O4/c1-14-13-15(21(23)24)4-6-17(14)19-8-10-20(11-9-19)18(22)7-5-16-3-2-12-25-16/h2-7,12-13H,8-11H2,1H3/b7-5+
InChIKeyPJQMDEFNDBYHJX-FNORWQNLSA-N
XLogP2.86
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(furan-2-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924368
3-(furan-2-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 5024295
(E)-3-(furan-2-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 37163716
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854
3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 3839814
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
(E)-3-(furan-2-yl)-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 121054109
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154
(E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 122340199
(E)-3-(furan-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 1292610
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 7998231

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (CID 21211975) is (E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)/C=C/c2ccco2)CC1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PJQMDEFNDBYHJX-FNORWQNLSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-14-13-15(21(23)24)4-6-17(14)19-8-10-20(11-9-19)18(22)7-5-16-3-2-12-25-16/h2-7,12-13H,8-11H2,1H3/b7-5+.
What are the key properties of (E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 341.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 21211975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).