(E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one

C15H18ClFN2O — CID 898924

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
SMILESCCN1CCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1
InChIInChI=1S/C15H18ClFN2O/c1-2-18-8-10-19(11-9-18)15(20)7-6-12-13(16)4-3-5-14(12)17/h3-7H,2,8-11H2,1H3/b7-6+
InChIKeyWFODIYJKQCZWFD-VOTSOKGWSA-N
MW296.77 g/mol
LogP2.66
Rot. Bonds3

About (E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 898924) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
PubChem CID898924
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
SMILESCCN1CCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1
InChIInChI=1S/C15H18ClFN2O/c1-2-18-8-10-19(11-9-18)15(20)7-6-12-13(16)4-3-5-14(12)17/h3-7H,2,8-11H2,1H3/b7-6+
InChIKeyWFODIYJKQCZWFD-VOTSOKGWSA-N
XLogP2.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one (CID 898924) is (E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one is CCN1CCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is WFODIYJKQCZWFD-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c1-2-18-8-10-19(11-9-18)15(20)7-6-12-13(16)4-3-5-14(12)17/h3-7H,2,8-11H2,1H3/b7-6+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 296.77 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 898924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).