3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one

C20H25NO2 — CID 175418769

IUPAC3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H25NO2/c1-2-3-14-20(23)18-12-8-7-11-17(18)19(22)21(20)15-13-16-9-5-4-6-10-16/h4-7,9-11,23H,2-3,8,12-15H2,1H3
InChIKeyBQPDMPIGFNZKJI-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.60
Rot. Bonds6

About 3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one

3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one (PubChem CID 175418769) has the molecular formula C20H25NO2 and a molecular weight of 311.42 g/mol. Its IUPAC name is 3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one
PubChem CID175418769
Molecular FormulaC20H25NO2
Molecular Weight311.42 g/mol
Exact Mass311.19
IUPAC Name3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H25NO2/c1-2-3-14-20(23)18-12-8-7-11-17(18)19(22)21(20)15-13-16-9-5-4-6-10-16/h4-7,9-11,23H,2-3,8,12-15H2,1H3
InChIKeyBQPDMPIGFNZKJI-UHFFFAOYSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one?
The IUPAC name of 3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one (CID 175418769) is 3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one.
What is the SMILES notation for 3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one?
The canonical SMILES for 3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one is CCCCC1(O)C2=C(C=CCC2)C(=O)N1CCc1ccccc1.
What is the InChIKey of 3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one?
The InChIKey is BQPDMPIGFNZKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-2-3-14-20(23)18-12-8-7-11-17(18)19(22)21(20)15-13-16-9-5-4-6-10-16/h4-7,9-11,23H,2-3,8,12-15H2,1H3.
What are the key properties of 3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one?
3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one has a molecular weight of 311.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-hydroxy-2-(2-phenylethyl)-4,5-dihydroisoindol-1-one is sourced from PubChem (CID 175418769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).