(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one

C20H19Cl3N2O — CID 73330394

IUPAC(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19Cl3N2O/c21-17-5-1-16(2-6-17)14-24-9-11-25(12-10-24)20(26)8-4-15-3-7-18(22)19(23)13-15/h1-8,13H,9-12,14H2/b8-4+
InChIKeyBTMHODTXWMZDEF-XBXARRHUSA-N
MW409.74 g/mol
LogP5.00
Rot. Bonds4

About (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one

(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 73330394) has the molecular formula C20H19Cl3N2O and a molecular weight of 409.74 g/mol. Its IUPAC name is (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID73330394
Molecular FormulaC20H19Cl3N2O
Molecular Weight409.74 g/mol
Exact Mass408.06
IUPAC Name(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19Cl3N2O/c21-17-5-1-16(2-6-17)14-24-9-11-25(12-10-24)20(26)8-4-15-3-7-18(22)19(23)13-15/h1-8,13H,9-12,14H2/b8-4+
InChIKeyBTMHODTXWMZDEF-XBXARRHUSA-N
XLogP5.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.74
LogP ≤ 55.00
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

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F16357
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Gsk682753A
CID 126843232
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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one (CID 73330394) is (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is BTMHODTXWMZDEF-XBXARRHUSA-N. The full InChI is InChI=1S/C20H19Cl3N2O/c21-17-5-1-16(2-6-17)14-24-9-11-25(12-10-24)20(26)8-4-15-3-7-18(22)19(23)13-15/h1-8,13H,9-12,14H2/b8-4+.
What are the key properties of (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 409.74 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 73330394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).