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

C18H23Cl2NO2 — CID 59299359

IUPAC3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one
SMILESCC1(N2CCC(Cc3ccc(Cl)cc3Cl)C2=O)CCC(O)CC1
InChIInChI=1S/C18H23Cl2NO2/c1-18(7-4-15(22)5-8-18)21-9-6-13(17(21)23)10-12-2-3-14(19)11-16(12)20/h2-3,11,13,15,22H,4-10H2,1H3
InChIKeyLIGGNALTGLVBJQ-UHFFFAOYSA-N
MW356.29 g/mol
LogP4.08
Rot. Bonds3

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

3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one (PubChem CID 59299359) has the molecular formula C18H23Cl2NO2 and a molecular weight of 356.29 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one
PubChem CID59299359
Molecular FormulaC18H23Cl2NO2
Molecular Weight356.29 g/mol
Exact Mass355.11
IUPAC Name3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one
SMILESCC1(N2CCC(Cc3ccc(Cl)cc3Cl)C2=O)CCC(O)CC1
InChIInChI=1S/C18H23Cl2NO2/c1-18(7-4-15(22)5-8-18)21-9-6-13(17(21)23)10-12-2-3-14(19)11-16(12)20/h2-3,11,13,15,22H,4-10H2,1H3
InChIKeyLIGGNALTGLVBJQ-UHFFFAOYSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one (CID 59299359) is 3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one is CC1(N2CCC(Cc3ccc(Cl)cc3Cl)C2=O)CCC(O)CC1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one?
The InChIKey is LIGGNALTGLVBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2NO2/c1-18(7-4-15(22)5-8-18)21-9-6-13(17(21)23)10-12-2-3-14(19)11-16(12)20/h2-3,11,13,15,22H,4-10H2,1H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one?
3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one has a molecular weight of 356.29 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxy-1-methylcyclohexyl)pyrrolidin-2-one is sourced from PubChem (CID 59299359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).