(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one

C20H20ClFN2O — CID 9338593

IUPAC(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H20ClFN2O/c21-18-14-16(6-8-19(18)22)7-9-20(25)24-12-10-23(11-13-24)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2/b9-7+
InChIKeyKSOBRWQIUYAOTL-VQHVLOKHSA-N
MW358.84 g/mol
LogP3.84
Rot. Bonds4

About (E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one

(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one (PubChem CID 9338593) has the molecular formula C20H20ClFN2O and a molecular weight of 358.84 g/mol. Its IUPAC name is (E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
PubChem CID9338593
Molecular FormulaC20H20ClFN2O
Molecular Weight358.84 g/mol
Exact Mass358.12
IUPAC Name(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(Cl)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H20ClFN2O/c21-18-14-16(6-8-19(18)22)7-9-20(25)24-12-10-23(11-13-24)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2/b9-7+
InChIKeyKSOBRWQIUYAOTL-VQHVLOKHSA-N
XLogP3.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 9402331
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9092822
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 1371458
(E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9181094
(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 26535461
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 26756579
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 141229851

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one (CID 9338593) is (E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)c(Cl)c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one?
The InChIKey is KSOBRWQIUYAOTL-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H20ClFN2O/c21-18-14-16(6-8-19(18)22)7-9-20(25)24-12-10-23(11-13-24)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2/b9-7+.
What are the key properties of (E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one?
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one has a molecular weight of 358.84 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 9338593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).