3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one

C20H26ClNO3 — CID 87681590

IUPAC3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
SMILESO=C(CCl)COc1ccccc1CC1CCN(C2CCCCC2)C1=O
InChIInChI=1S/C20H26ClNO3/c21-13-18(23)14-25-19-9-5-4-6-15(19)12-16-10-11-22(20(16)24)17-7-2-1-3-8-17/h4-6,9,16-17H,1-3,7-8,10-14H2
InChIKeyLEEDBZBLOOLJHK-UHFFFAOYSA-N
MW363.89 g/mol
LogP3.60
Rot. Bonds7

About 3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one

3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one (PubChem CID 87681590) has the molecular formula C20H26ClNO3 and a molecular weight of 363.89 g/mol. Its IUPAC name is 3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
PubChem CID87681590
Molecular FormulaC20H26ClNO3
Molecular Weight363.89 g/mol
Exact Mass363.16
IUPAC Name3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
SMILESO=C(CCl)COc1ccccc1CC1CCN(C2CCCCC2)C1=O
InChIInChI=1S/C20H26ClNO3/c21-13-18(23)14-25-19-9-5-4-6-15(19)12-16-10-11-22(20(16)24)17-7-2-1-3-8-17/h4-6,9,16-17H,1-3,7-8,10-14H2
InChIKeyLEEDBZBLOOLJHK-UHFFFAOYSA-N
XLogP3.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
The IUPAC name of 3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one (CID 87681590) is 3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one.
What is the SMILES notation for 3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
The canonical SMILES for 3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one is O=C(CCl)COc1ccccc1CC1CCN(C2CCCCC2)C1=O.
What is the InChIKey of 3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
The InChIKey is LEEDBZBLOOLJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO3/c21-13-18(23)14-25-19-9-5-4-6-15(19)12-16-10-11-22(20(16)24)17-7-2-1-3-8-17/h4-6,9,16-17H,1-3,7-8,10-14H2.
What are the key properties of 3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one has a molecular weight of 363.89 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chloro-2-oxopropoxy)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one is sourced from PubChem (CID 87681590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).