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

C21H22FN3O3 — CID 8684853

IUPAC(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESCCN1CCN(c2ccc(C(=O)/C=C/c3ccccc3[N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C21H22FN3O3/c1-2-23-11-13-24(14-12-23)20-9-7-17(15-18(20)22)21(26)10-8-16-5-3-4-6-19(16)25(27)28/h3-10,15H,2,11-14H2,1H3/b10-8+
InChIKeyHFVGOMFXDMMYMX-CSKARUKUSA-N
MW383.42 g/mol
LogP3.77
Rot. Bonds6

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

(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 8684853) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID8684853
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESCCN1CCN(c2ccc(C(=O)/C=C/c3ccccc3[N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C21H22FN3O3/c1-2-23-11-13-24(14-12-23)20-9-7-17(15-18(20)22)21(26)10-8-16-5-3-4-6-19(16)25(27)28/h3-10,15H,2,11-14H2,1H3/b10-8+
InChIKeyHFVGOMFXDMMYMX-CSKARUKUSA-N
XLogP3.77
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.77
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)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8684914
(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-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 18270574
(E)-N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 18190173
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
CID 2947734
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
3-(3-fluoro-4-morpholin-4-ylphenyl)-1-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 126814445

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one (CID 8684853) is (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one is CCN1CCN(c2ccc(C(=O)/C=C/c3ccccc3[N+](=O)[O-])cc2F)CC1.
What is the InChIKey of (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is HFVGOMFXDMMYMX-CSKARUKUSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-2-23-11-13-24(14-12-23)20-9-7-17(15-18(20)22)21(26)10-8-16-5-3-4-6-19(16)25(27)28/h3-10,15H,2,11-14H2,1H3/b10-8+.
What are the key properties of (E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 383.42 g/mol, XLogP of 3.77, 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-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 8684853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).