3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one

C24H28ClNO2 — CID 59299374

IUPAC3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
SMILESCc1cc(O)ccc1-c1ccc(CC2CCN(C3CCCCC3)C2=O)c(Cl)c1
InChIInChI=1S/C24H28ClNO2/c1-16-13-21(27)9-10-22(16)17-7-8-18(23(25)15-17)14-19-11-12-26(24(19)28)20-5-3-2-4-6-20/h7-10,13,15,19-20,27H,2-6,11-12,14H2,1H3
InChIKeyTXAJEQNCXPCJRE-UHFFFAOYSA-N
MW397.95 g/mol
LogP5.74
Rot. Bonds4

About 3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one

3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one (PubChem CID 59299374) has the molecular formula C24H28ClNO2 and a molecular weight of 397.95 g/mol. Its IUPAC name is 3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
PubChem CID59299374
Molecular FormulaC24H28ClNO2
Molecular Weight397.95 g/mol
Exact Mass397.18
IUPAC Name3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
SMILESCc1cc(O)ccc1-c1ccc(CC2CCN(C3CCCCC3)C2=O)c(Cl)c1
InChIInChI=1S/C24H28ClNO2/c1-16-13-21(27)9-10-22(16)17-7-8-18(23(25)15-17)14-19-11-12-26(24(19)28)20-5-3-2-4-6-20/h7-10,13,15,19-20,27H,2-6,11-12,14H2,1H3
InChIKeyTXAJEQNCXPCJRE-UHFFFAOYSA-N
XLogP5.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
The IUPAC name of 3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one (CID 59299374) is 3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one.
What is the SMILES notation for 3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
The canonical SMILES for 3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one is Cc1cc(O)ccc1-c1ccc(CC2CCN(C3CCCCC3)C2=O)c(Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
The InChIKey is TXAJEQNCXPCJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO2/c1-16-13-21(27)9-10-22(16)17-7-8-18(23(25)15-17)14-19-11-12-26(24(19)28)20-5-3-2-4-6-20/h7-10,13,15,19-20,27H,2-6,11-12,14H2,1H3.
What are the key properties of 3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one has a molecular weight of 397.95 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(4-hydroxy-2-methylphenyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one is sourced from PubChem (CID 59299374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).