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

C20H17Cl3N2O2 — CID 73330415

IUPAC(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H17Cl3N2O2/c21-16-5-3-15(4-6-16)20(27)25-11-9-24(10-12-25)19(26)8-2-14-1-7-17(22)18(23)13-14/h1-8,13H,9-12H2/b8-2+
InChIKeyQYXQOGJGZPCFBE-KRXBUXKQSA-N
MW423.73 g/mol
LogP4.64
Rot. Bonds3

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

(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 73330415) has the molecular formula C20H17Cl3N2O2 and a molecular weight of 423.73 g/mol. Its IUPAC name is (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID73330415
Molecular FormulaC20H17Cl3N2O2
Molecular Weight423.73 g/mol
Exact Mass422.04
IUPAC Name(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H17Cl3N2O2/c21-16-5-3-15(4-6-16)20(27)25-11-9-24(10-12-25)19(26)8-2-14-1-7-17(22)18(23)13-14/h1-8,13H,9-12H2/b8-2+
InChIKeyQYXQOGJGZPCFBE-KRXBUXKQSA-N
XLogP4.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.73
LogP ≤ 54.64
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-(4-chlorobenzoyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one (CID 73330415) is (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is QYXQOGJGZPCFBE-KRXBUXKQSA-N. The full InChI is InChI=1S/C20H17Cl3N2O2/c21-16-5-3-15(4-6-16)20(27)25-11-9-24(10-12-25)19(26)8-2-14-1-7-17(22)18(23)13-14/h1-8,13H,9-12H2/b8-2+.
What are the key properties of (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 423.73 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 73330415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).