2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate

C20H19Cl2NO3 — CID 57276335

IUPAC2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate
SMILESO=C(OCCC1(c2ccc(Cl)c(Cl)c2)CCCNC1=O)c1ccccc1
InChIInChI=1S/C20H19Cl2NO3/c21-16-8-7-15(13-17(16)22)20(9-4-11-23-19(20)25)10-12-26-18(24)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2,(H,23,25)
InChIKeyHEXXJQXRBCXYQH-UHFFFAOYSA-N
MW392.28 g/mol
LogP4.39
Rot. Bonds5

About 2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate

2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate (PubChem CID 57276335) has the molecular formula C20H19Cl2NO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate
PubChem CID57276335
Molecular FormulaC20H19Cl2NO3
Molecular Weight392.28 g/mol
Exact Mass391.07
IUPAC Name2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate
SMILESO=C(OCCC1(c2ccc(Cl)c(Cl)c2)CCCNC1=O)c1ccccc1
InChIInChI=1S/C20H19Cl2NO3/c21-16-8-7-15(13-17(16)22)20(9-4-11-23-19(20)25)10-12-26-18(24)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2,(H,23,25)
InChIKeyHEXXJQXRBCXYQH-UHFFFAOYSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate (CID 57276335) is 2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate is O=C(OCCC1(c2ccc(Cl)c(Cl)c2)CCCNC1=O)c1ccccc1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate?
The InChIKey is HEXXJQXRBCXYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO3/c21-16-8-7-15(13-17(16)22)20(9-4-11-23-19(20)25)10-12-26-18(24)14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2,(H,23,25).
What are the key properties of 2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate?
2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate has a molecular weight of 392.28 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-2-oxopiperidin-3-yl]ethyl benzoate is sourced from PubChem (CID 57276335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).