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

C22H24FN3O3 — CID 8684914

IUPAC(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one
SMILESCCN1CCN(c2ccc(C(=O)/C=C/c3ccc(C)c([N+](=O)[O-])c3)cc2F)CC1
InChIInChI=1S/C22H24FN3O3/c1-3-24-10-12-25(13-11-24)20-8-7-18(15-19(20)23)22(27)9-6-17-5-4-16(2)21(14-17)26(28)29/h4-9,14-15H,3,10-13H2,1-2H3/b9-6+
InChIKeyYJHVHTWQMDJKCD-RMKNXTFCSA-N
MW397.45 g/mol
LogP4.08
Rot. Bonds6

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

(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one (PubChem CID 8684914) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one
PubChem CID8684914
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one
SMILESCCN1CCN(c2ccc(C(=O)/C=C/c3ccc(C)c([N+](=O)[O-])c3)cc2F)CC1
InChIInChI=1S/C22H24FN3O3/c1-3-24-10-12-25(13-11-24)20-8-7-18(15-19(20)23)22(27)9-6-17-5-4-16(2)21(14-17)26(28)29/h4-9,14-15H,3,10-13H2,1-2H3/b9-6+
InChIKeyYJHVHTWQMDJKCD-RMKNXTFCSA-N
XLogP4.08
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[4-(dimethylamino)-3-nitrophenyl]-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]prop-2-en-1-one
CID 8684909
(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 8684853
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 18270574
1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
CID 2947734
3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 126814445
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8855262
(E)-3-[4-(diethylamino)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 6219122
(E)-1-(4-methyl-3-nitrophenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 6038542

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one (CID 8684914) is (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one is CCN1CCN(c2ccc(C(=O)/C=C/c3ccc(C)c([N+](=O)[O-])c3)cc2F)CC1.
What is the InChIKey of (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is YJHVHTWQMDJKCD-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-3-24-10-12-25(13-11-24)20-8-7-18(15-19(20)23)22(27)9-6-17-5-4-16(2)21(14-17)26(28)29/h4-9,14-15H,3,10-13H2,1-2H3/b9-6+.
What are the key properties of (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 397.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 8684914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).