[2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate

C22H21Cl2NO4 — CID 42983074

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)(c2ccccc2)CC1
InChIInChI=1S/C22H21Cl2NO4/c1-15(26)25-11-9-22(10-12-25,17-5-3-2-4-6-17)21(28)29-14-20(27)16-7-8-18(23)19(24)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyYJEFAQUQXWHVGZ-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.30
Rot. Bonds5

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate (PubChem CID 42983074) has the molecular formula C22H21Cl2NO4 and a molecular weight of 434.32 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
PubChem CID42983074
Molecular FormulaC22H21Cl2NO4
Molecular Weight434.32 g/mol
Exact Mass433.08
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)(c2ccccc2)CC1
InChIInChI=1S/C22H21Cl2NO4/c1-15(26)25-11-9-22(10-12-25,17-5-3-2-4-6-17)21(28)29-14-20(27)16-7-8-18(23)19(24)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyYJEFAQUQXWHVGZ-UHFFFAOYSA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate (CID 42983074) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate is CC(=O)N1CCC(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)(c2ccccc2)CC1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is YJEFAQUQXWHVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO4/c1-15(26)25-11-9-22(10-12-25,17-5-3-2-4-6-17)21(28)29-14-20(27)16-7-8-18(23)19(24)13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate has a molecular weight of 434.32 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 42983074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).