3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one

C18H21Cl2NO2 — CID 59299363

IUPAC3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one
SMILESCC1CC(=O)CCC1N1CCC(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C18H21Cl2NO2/c1-11-8-15(22)4-5-17(11)21-7-6-13(18(21)23)9-12-2-3-14(19)10-16(12)20/h2-3,10-11,13,17H,4-9H2,1H3
InChIKeyAODIIIHARIDTES-UHFFFAOYSA-N
MW354.28 g/mol
LogP4.14
Rot. Bonds3

About 3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one

3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one (PubChem CID 59299363) has the molecular formula C18H21Cl2NO2 and a molecular weight of 354.28 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one
PubChem CID59299363
Molecular FormulaC18H21Cl2NO2
Molecular Weight354.28 g/mol
Exact Mass353.09
IUPAC Name3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one
SMILESCC1CC(=O)CCC1N1CCC(Cc2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C18H21Cl2NO2/c1-11-8-15(22)4-5-17(11)21-7-6-13(18(21)23)9-12-2-3-14(19)10-16(12)20/h2-3,10-11,13,17H,4-9H2,1H3
InChIKeyAODIIIHARIDTES-UHFFFAOYSA-N
XLogP4.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one (CID 59299363) is 3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one is CC1CC(=O)CCC1N1CCC(Cc2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one?
The InChIKey is AODIIIHARIDTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO2/c1-11-8-15(22)4-5-17(11)21-7-6-13(18(21)23)9-12-2-3-14(19)10-16(12)20/h2-3,10-11,13,17H,4-9H2,1H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one?
3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one has a molecular weight of 354.28 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]-1-(2-methyl-4-oxocyclohexyl)pyrrolidin-2-one is sourced from PubChem (CID 59299363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).