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

C22H29NO2 — CID 175418758

IUPAC3-butyl-3-hydroxy-2-(4-phenylbutyl)-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1CCCCc1ccccc1
InChIInChI=1S/C22H29NO2/c1-2-3-16-22(25)20-15-8-7-14-19(20)21(24)23(22)17-10-9-13-18-11-5-4-6-12-18/h4-7,11-12,14,25H,2-3,8-10,13,15-17H2,1H3
InChIKeyIUXICALTHDENOR-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.38
Rot. Bonds8

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

3-butyl-3-hydroxy-2-(4-phenylbutyl)-4,5-dihydroisoindol-1-one (PubChem CID 175418758) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 3-butyl-3-hydroxy-2-(4-phenylbutyl)-4,5-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-butyl-3-hydroxy-2-(4-phenylbutyl)-4,5-dihydroisoindol-1-one
PubChem CID175418758
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name3-butyl-3-hydroxy-2-(4-phenylbutyl)-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1CCCCc1ccccc1
InChIInChI=1S/C22H29NO2/c1-2-3-16-22(25)20-15-8-7-14-19(20)21(24)23(22)17-10-9-13-18-11-5-4-6-12-18/h4-7,11-12,14,25H,2-3,8-10,13,15-17H2,1H3
InChIKeyIUXICALTHDENOR-UHFFFAOYSA-N
XLogP4.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-hydroxy-2-(4-phenylbutyl)-4,5-dihydroisoindol-1-one?
The IUPAC name of 3-butyl-3-hydroxy-2-(4-phenylbutyl)-4,5-dihydroisoindol-1-one (CID 175418758) is 3-butyl-3-hydroxy-2-(4-phenylbutyl)-4,5-dihydroisoindol-1-one.
What is the SMILES notation for 3-butyl-3-hydroxy-2-(4-phenylbutyl)-4,5-dihydroisoindol-1-one?
The canonical SMILES for 3-butyl-3-hydroxy-2-(4-phenylbutyl)-4,5-dihydroisoindol-1-one is CCCCC1(O)C2=C(C=CCC2)C(=O)N1CCCCc1ccccc1.
What is the InChIKey of 3-butyl-3-hydroxy-2-(4-phenylbutyl)-4,5-dihydroisoindol-1-one?
The InChIKey is IUXICALTHDENOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-2-3-16-22(25)20-15-8-7-14-19(20)21(24)23(22)17-10-9-13-18-11-5-4-6-12-18/h4-7,11-12,14,25H,2-3,8-10,13,15-17H2,1H3.
What are the key properties of 3-butyl-3-hydroxy-2-(4-phenylbutyl)-4,5-dihydroisoindol-1-one?
3-butyl-3-hydroxy-2-(4-phenylbutyl)-4,5-dihydroisoindol-1-one has a molecular weight of 339.48 g/mol, XLogP of 4.38, 8 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-(4-phenylbutyl)-4,5-dihydroisoindol-1-one is sourced from PubChem (CID 175418758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).