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

C19H18FN3O3 — CID 1314318

IUPAC(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H18FN3O3/c20-16-6-8-17(9-7-16)21-11-13-22(14-12-21)19(24)10-5-15-3-1-2-4-18(15)23(25)26/h1-10H,11-14H2/b10-5+
InChIKeyWKUDUAZJEQGQMP-BJMVGYQFSA-N
MW355.37 g/mol
LogP3.10
Rot. Bonds4

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

(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 1314318) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID1314318
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H18FN3O3/c20-16-6-8-17(9-7-16)21-11-13-22(14-12-21)19(24)10-5-15-3-1-2-4-18(15)23(25)26/h1-10H,11-14H2/b10-5+
InChIKeyWKUDUAZJEQGQMP-BJMVGYQFSA-N
XLogP3.10
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
3-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 73422093
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
(E)-3-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022688
(E)-3-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 56537465
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 35370633
1-[4-(aminomethyl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 76923156
N-(3-fluorophenyl)-2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 9020153
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(E)-3-(5-nitrothiophen-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6011141
(Z)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 2111510

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one (CID 1314318) is (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is WKUDUAZJEQGQMP-BJMVGYQFSA-N. The full InChI is InChI=1S/C19H18FN3O3/c20-16-6-8-17(9-7-16)21-11-13-22(14-12-21)19(24)10-5-15-3-1-2-4-18(15)23(25)26/h1-10H,11-14H2/b10-5+.
What are the key properties of (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 355.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 1314318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).