3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one

C20H20Cl2N2O2 — CID 54052284

IUPAC3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one
SMILESCOc1ccccc1-c1ccc(Cl)c(Cl)c1C=CC(=O)N1CCNCC1
InChIInChI=1S/C20H20Cl2N2O2/c1-26-18-5-3-2-4-15(18)14-6-8-17(21)20(22)16(14)7-9-19(25)24-12-10-23-11-13-24/h2-9,23H,10-13H2,1H3
InChIKeyJQVCHVRSMQNJDK-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.11
Rot. Bonds4

About 3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one

3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one (PubChem CID 54052284) has the molecular formula C20H20Cl2N2O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is 3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one
PubChem CID54052284
Molecular FormulaC20H20Cl2N2O2
Molecular Weight391.30 g/mol
Exact Mass390.09
IUPAC Name3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one
SMILESCOc1ccccc1-c1ccc(Cl)c(Cl)c1C=CC(=O)N1CCNCC1
InChIInChI=1S/C20H20Cl2N2O2/c1-26-18-5-3-2-4-15(18)14-6-8-17(21)20(22)16(14)7-9-19(25)24-12-10-23-11-13-24/h2-9,23H,10-13H2,1H3
InChIKeyJQVCHVRSMQNJDK-UHFFFAOYSA-N
XLogP4.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.11
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 3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one?
The IUPAC name of 3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one (CID 54052284) is 3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one is COc1ccccc1-c1ccc(Cl)c(Cl)c1C=CC(=O)N1CCNCC1.
What is the InChIKey of 3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one?
The InChIKey is JQVCHVRSMQNJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2/c1-26-18-5-3-2-4-15(18)14-6-8-17(21)20(22)16(14)7-9-19(25)24-12-10-23-11-13-24/h2-9,23H,10-13H2,1H3.
What are the key properties of 3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one?
3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 391.30 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 54052284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).