(E)-3-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C21H22ClFN2O2 — CID 142887214

IUPAC(E)-3-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1cc(Cl)ccc1O
InChIInChI=1S/C21H22ClFN2O2/c1-15-13-24(14-16-2-6-19(23)7-3-16)10-11-25(15)21(27)9-4-17-12-18(22)5-8-20(17)26/h2-9,12,15,26H,10-11,13-14H2,1H3/b9-4+
InChIKeyVVAZPVDCGWKTKS-RUDMXATFSA-N
MW388.87 g/mol
LogP3.93
Rot. Bonds4

About (E)-3-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 142887214) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID142887214
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name(E)-3-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1cc(Cl)ccc1O
InChIInChI=1S/C21H22ClFN2O2/c1-15-13-24(14-16-2-6-19(23)7-3-16)10-11-25(15)21(27)9-4-17-12-18(22)5-8-20(17)26/h2-9,12,15,26H,10-11,13-14H2,1H3/b9-4+
InChIKeyVVAZPVDCGWKTKS-RUDMXATFSA-N
XLogP3.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 142887214) is (E)-3-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is CC1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1cc(Cl)ccc1O.
What is the InChIKey of (E)-3-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is VVAZPVDCGWKTKS-RUDMXATFSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c1-15-13-24(14-16-2-6-19(23)7-3-16)10-11-25(15)21(27)9-4-17-12-18(22)5-8-20(17)26/h2-9,12,15,26H,10-11,13-14H2,1H3/b9-4+.
What are the key properties of (E)-3-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 388.87 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-hydroxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142887214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).