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

C19H17ClFN3O3 — CID 8922074

IUPAC(E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H17ClFN3O3/c20-17-13-14(1-7-18(17)21)2-8-19(25)23-11-9-22(10-12-23)15-3-5-16(6-4-15)24(26)27/h1-8,13H,9-12H2/b8-2+
InChIKeyNHDXZILPSIVPAT-KRXBUXKQSA-N
MW389.81 g/mol
LogP3.75
Rot. Bonds4

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

(E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 8922074) has the molecular formula C19H17ClFN3O3 and a molecular weight of 389.81 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID8922074
Molecular FormulaC19H17ClFN3O3
Molecular Weight389.81 g/mol
Exact Mass389.09
IUPAC Name(E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H17ClFN3O3/c20-17-13-14(1-7-18(17)21)2-8-19(25)23-11-9-22(10-12-23)15-3-5-16(6-4-15)24(26)27/h1-8,13H,9-12H2/b8-2+
InChIKeyNHDXZILPSIVPAT-KRXBUXKQSA-N
XLogP3.75
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(3-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 2932782
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
(E)-3-(4-bromophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 5342193
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9273218
(E)-3-(4-ethoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8922087
(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
CID 9161129
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (CID 8922074) is (E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(F)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NHDXZILPSIVPAT-KRXBUXKQSA-N. The full InChI is InChI=1S/C19H17ClFN3O3/c20-17-13-14(1-7-18(17)21)2-8-19(25)23-11-9-22(10-12-23)15-3-5-16(6-4-15)24(26)27/h1-8,13H,9-12H2/b8-2+.
What are the key properties of (E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 389.81 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 8922074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).