3-cyclohexyl-3-phenyl-2H-isoindol-1-one

C20H21NO — CID 134952980

IUPAC3-cyclohexyl-3-phenyl-2H-isoindol-1-one
SMILESO=C1NC(c2ccccc2)(C2CCCCC2)c2ccccc21
InChIInChI=1S/C20H21NO/c22-19-17-13-7-8-14-18(17)20(21-19,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16H,2,5-6,11-12H2,(H,21,22)
InChIKeyRSTLAGQRIIKPEN-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.25
Rot. Bonds2

About 3-cyclohexyl-3-phenyl-2H-isoindol-1-one

3-cyclohexyl-3-phenyl-2H-isoindol-1-one (PubChem CID 134952980) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-cyclohexyl-3-phenyl-2H-isoindol-1-one.

Molecular Properties

Compound Name3-cyclohexyl-3-phenyl-2H-isoindol-1-one
PubChem CID134952980
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name3-cyclohexyl-3-phenyl-2H-isoindol-1-one
SMILESO=C1NC(c2ccccc2)(C2CCCCC2)c2ccccc21
InChIInChI=1S/C20H21NO/c22-19-17-13-7-8-14-18(17)20(21-19,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16H,2,5-6,11-12H2,(H,21,22)
InChIKeyRSTLAGQRIIKPEN-UHFFFAOYSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

9-cyclopentyl-9-phenylfluorene
CID 59853281
2'-cyclohexylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione
CID 142745046
3-cyclopropyl-3-phenylpiperazin-2-one
CID 62351226
N-(3-oxo-1-phenyl-2H-isoindol-1-yl)formamide
CID 165354617
5-cyclobutyl-5-phenyl-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 59370446
spiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 170518385
2,2-diphenyl-3H-1,3-benzothiazin-4-one
CID 23828720
2-bromospiro[cyclohexane-1,9'-fluorene]
CID 69346071
N-[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]acetamide
CID 95561425
(3R)-3-(4-methoxyphenyl)-3-phenyl-2H-isoindol-1-one
CID 102494819
(3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 58954920
3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one
CID 58979741

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-phenyl-2H-isoindol-1-one?
The IUPAC name of 3-cyclohexyl-3-phenyl-2H-isoindol-1-one (CID 134952980) is 3-cyclohexyl-3-phenyl-2H-isoindol-1-one.
What is the SMILES notation for 3-cyclohexyl-3-phenyl-2H-isoindol-1-one?
The canonical SMILES for 3-cyclohexyl-3-phenyl-2H-isoindol-1-one is O=C1NC(c2ccccc2)(C2CCCCC2)c2ccccc21.
What is the InChIKey of 3-cyclohexyl-3-phenyl-2H-isoindol-1-one?
The InChIKey is RSTLAGQRIIKPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c22-19-17-13-7-8-14-18(17)20(21-19,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16H,2,5-6,11-12H2,(H,21,22).
What are the key properties of 3-cyclohexyl-3-phenyl-2H-isoindol-1-one?
3-cyclohexyl-3-phenyl-2H-isoindol-1-one has a molecular weight of 291.39 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-phenyl-2H-isoindol-1-one is sourced from PubChem (CID 134952980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).