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

C20H19Cl2FN2O — CID 19295020

IUPAC(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H19Cl2FN2O/c21-18-7-3-16(13-19(18)22)14-24-9-11-25(12-10-24)20(26)8-4-15-1-5-17(23)6-2-15/h1-8,13H,9-12,14H2/b8-4+
InChIKeyQIDRMLYSOFVYDS-XBXARRHUSA-N
MW393.29 g/mol
LogP4.49
Rot. Bonds4

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

(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 19295020) has the molecular formula C20H19Cl2FN2O and a molecular weight of 393.29 g/mol. Its IUPAC name is (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID19295020
Molecular FormulaC20H19Cl2FN2O
Molecular Weight393.29 g/mol
Exact Mass392.09
IUPAC Name(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H19Cl2FN2O/c21-18-7-3-16(13-19(18)22)14-24-9-11-25(12-10-24)20(26)8-4-15-1-5-17(23)6-2-15/h1-8,13H,9-12,14H2/b8-4+
InChIKeyQIDRMLYSOFVYDS-XBXARRHUSA-N
XLogP4.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 54.49
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)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 19295020) is (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is QIDRMLYSOFVYDS-XBXARRHUSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O/c21-18-7-3-16(13-19(18)22)14-24-9-11-25(12-10-24)20(26)8-4-15-1-5-17(23)6-2-15/h1-8,13H,9-12,14H2/b8-4+.
What are the key properties of (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 393.29 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19295020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).