3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one

C21H23NO2 — CID 5305502

IUPAC3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one
SMILESCC1CCC(N2C(=O)c3ccccc3C2(O)c2ccccc2)CC1
InChIInChI=1S/C21H23NO2/c1-15-11-13-17(14-12-15)22-20(23)18-9-5-6-10-19(18)21(22,24)16-7-3-2-4-8-16/h2-10,15,17,24H,11-14H2,1H3
InChIKeySEVDNXBPKCCPTF-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.91
Rot. Bonds2

About 3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one

3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one (PubChem CID 5305502) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one
PubChem CID5305502
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one
SMILESCC1CCC(N2C(=O)c3ccccc3C2(O)c2ccccc2)CC1
InChIInChI=1S/C21H23NO2/c1-15-11-13-17(14-12-15)22-20(23)18-9-5-6-10-19(18)21(22,24)16-7-3-2-4-8-16/h2-10,15,17,24H,11-14H2,1H3
InChIKeySEVDNXBPKCCPTF-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one?
The IUPAC name of 3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one (CID 5305502) is 3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one.
What is the SMILES notation for 3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one?
The canonical SMILES for 3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one is CC1CCC(N2C(=O)c3ccccc3C2(O)c2ccccc2)CC1.
What is the InChIKey of 3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one?
The InChIKey is SEVDNXBPKCCPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-15-11-13-17(14-12-15)22-20(23)18-9-5-6-10-19(18)21(22,24)16-7-3-2-4-8-16/h2-10,15,17,24H,11-14H2,1H3.
What are the key properties of 3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one?
3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one has a molecular weight of 321.42 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one is sourced from PubChem (CID 5305502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).