(E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one

C21H23ClN2O2 — CID 73426319

IUPAC(E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCN(CCO)CC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O2/c22-19-6-4-18(5-7-19)21(26)10-3-17-1-8-20(9-2-17)24-13-11-23(12-14-24)15-16-25/h1-10,25H,11-16H2/b10-3+
InChIKeyGUAIUDSQTAINMD-XCVCLJGOSA-N
MW370.88 g/mol
LogP3.35
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one (PubChem CID 73426319) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one
PubChem CID73426319
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name(E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCN(CCO)CC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O2/c22-19-6-4-18(5-7-19)21(26)10-3-17-1-8-20(9-2-17)24-13-11-23(12-14-24)15-16-25/h1-10,25H,11-16H2/b10-3+
InChIKeyGUAIUDSQTAINMD-XCVCLJGOSA-N
XLogP3.35
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one (CID 73426319) is (E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(N2CCN(CCO)CC2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one?
The InChIKey is GUAIUDSQTAINMD-XCVCLJGOSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c22-19-6-4-18(5-7-19)21(26)10-3-17-1-8-20(9-2-17)24-13-11-23(12-14-24)15-16-25/h1-10,25H,11-16H2/b10-3+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one has a molecular weight of 370.88 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 73426319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).