3-butyl-3-hydroxy-2-[(4-methylphenyl)methyl]-4,5-dihydroisoindol-1-one

C20H25NO2 — CID 168875453

IUPAC3-butyl-3-hydroxy-2-[(4-methylphenyl)methyl]-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C20H25NO2/c1-3-4-13-20(23)18-8-6-5-7-17(18)19(22)21(20)14-16-11-9-15(2)10-12-16/h5,7,9-12,23H,3-4,6,8,13-14H2,1-2H3
InChIKeyILBKKKIWNZLQJR-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.86
Rot. Bonds5

About 3-butyl-3-hydroxy-2-[(4-methylphenyl)methyl]-4,5-dihydroisoindol-1-one

3-butyl-3-hydroxy-2-[(4-methylphenyl)methyl]-4,5-dihydroisoindol-1-one (PubChem CID 168875453) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-butyl-3-hydroxy-2-[(4-methylphenyl)methyl]-4,5-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-butyl-3-hydroxy-2-[(4-methylphenyl)methyl]-4,5-dihydroisoindol-1-one
PubChem CID168875453
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name3-butyl-3-hydroxy-2-[(4-methylphenyl)methyl]-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C20H25NO2/c1-3-4-13-20(23)18-8-6-5-7-17(18)19(22)21(20)14-16-11-9-15(2)10-12-16/h5,7,9-12,23H,3-4,6,8,13-14H2,1-2H3
InChIKeyILBKKKIWNZLQJR-UHFFFAOYSA-N
XLogP3.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.86
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-[(4-methylphenyl)methyl]-4,5-dihydroisoindol-1-one?
The IUPAC name of 3-butyl-3-hydroxy-2-[(4-methylphenyl)methyl]-4,5-dihydroisoindol-1-one (CID 168875453) is 3-butyl-3-hydroxy-2-[(4-methylphenyl)methyl]-4,5-dihydroisoindol-1-one.
What is the SMILES notation for 3-butyl-3-hydroxy-2-[(4-methylphenyl)methyl]-4,5-dihydroisoindol-1-one?
The canonical SMILES for 3-butyl-3-hydroxy-2-[(4-methylphenyl)methyl]-4,5-dihydroisoindol-1-one is CCCCC1(O)C2=C(C=CCC2)C(=O)N1Cc1ccc(C)cc1.
What is the InChIKey of 3-butyl-3-hydroxy-2-[(4-methylphenyl)methyl]-4,5-dihydroisoindol-1-one?
The InChIKey is ILBKKKIWNZLQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-3-4-13-20(23)18-8-6-5-7-17(18)19(22)21(20)14-16-11-9-15(2)10-12-16/h5,7,9-12,23H,3-4,6,8,13-14H2,1-2H3.
What are the key properties of 3-butyl-3-hydroxy-2-[(4-methylphenyl)methyl]-4,5-dihydroisoindol-1-one?
3-butyl-3-hydroxy-2-[(4-methylphenyl)methyl]-4,5-dihydroisoindol-1-one has a molecular weight of 311.43 g/mol, XLogP of 3.86, 5 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-methylphenyl)methyl]-4,5-dihydroisoindol-1-one is sourced from PubChem (CID 168875453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).