3-butyl-3-hydroxy-2-phenyl-4,5-dihydroisoindol-1-one

C18H21NO2 — CID 175418753

IUPAC3-butyl-3-hydroxy-2-phenyl-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1c1ccccc1
InChIInChI=1S/C18H21NO2/c1-2-3-13-18(21)16-12-8-7-11-15(16)17(20)19(18)14-9-5-4-6-10-14/h4-7,9-11,21H,2-3,8,12-13H2,1H3
InChIKeyWNLLZWXXKQHAES-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.56
Rot. Bonds4

About 3-butyl-3-hydroxy-2-phenyl-4,5-dihydroisoindol-1-one

3-butyl-3-hydroxy-2-phenyl-4,5-dihydroisoindol-1-one (PubChem CID 175418753) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-butyl-3-hydroxy-2-phenyl-4,5-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-butyl-3-hydroxy-2-phenyl-4,5-dihydroisoindol-1-one
PubChem CID175418753
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-butyl-3-hydroxy-2-phenyl-4,5-dihydroisoindol-1-one
SMILESCCCCC1(O)C2=C(C=CCC2)C(=O)N1c1ccccc1
InChIInChI=1S/C18H21NO2/c1-2-3-13-18(21)16-12-8-7-11-15(16)17(20)19(18)14-9-5-4-6-10-14/h4-7,9-11,21H,2-3,8,12-13H2,1H3
InChIKeyWNLLZWXXKQHAES-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-hydroxy-3-isopropyl-1-phenyl-5,6,7,8-tetrahydro-2(1H)-quinolinone
CID 54682888
3-acetyl-4-hydroxy-6-isopropyl-1-phenyl-2(1H)-pyridinone
CID 54686079
3-Ethyl-6-hydroxy-1,2-diphenylpyridin-4-one
CID 54708956
3-acetyl-4-hydroxy-5-methyl-1,6-diphenyl-2(1H)-pyridinone
CID 54687627
4-hydroxy-1-phenyl-5,6,7,8-tetrahydro-2(1H)-quinolinone
CID 54680924
2,4-Dimethyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carboxylic acid
CID 39870389
3-Butyl-2-[[4-(dimethylamino)phenyl]methyl]-3-hydroxy-4,5-dihydroisoindol-1-one
CID 168875451
2-hydroxy-3,4-dimethyl-1-phenyl-2H-pyrrol-5-one
CID 13069720
2(1H)-Pyridinone, 3,4,5,6-tetraethyl-1-phenyl-
CID 624894
3-Acetyl-4-hydroxy-6-methyl-1-phenylpyridin-2(1H)-one
CID 54689145
2(1H)-Pyridone, 4-hydroxy-6-methyl-1-phenyl-
CID 54697127
2-Methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione
CID 245900

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-hydroxy-2-phenyl-4,5-dihydroisoindol-1-one?
The IUPAC name of 3-butyl-3-hydroxy-2-phenyl-4,5-dihydroisoindol-1-one (CID 175418753) is 3-butyl-3-hydroxy-2-phenyl-4,5-dihydroisoindol-1-one.
What is the SMILES notation for 3-butyl-3-hydroxy-2-phenyl-4,5-dihydroisoindol-1-one?
The canonical SMILES for 3-butyl-3-hydroxy-2-phenyl-4,5-dihydroisoindol-1-one is CCCCC1(O)C2=C(C=CCC2)C(=O)N1c1ccccc1.
What is the InChIKey of 3-butyl-3-hydroxy-2-phenyl-4,5-dihydroisoindol-1-one?
The InChIKey is WNLLZWXXKQHAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-2-3-13-18(21)16-12-8-7-11-15(16)17(20)19(18)14-9-5-4-6-10-14/h4-7,9-11,21H,2-3,8,12-13H2,1H3.
What are the key properties of 3-butyl-3-hydroxy-2-phenyl-4,5-dihydroisoindol-1-one?
3-butyl-3-hydroxy-2-phenyl-4,5-dihydroisoindol-1-one has a molecular weight of 283.37 g/mol, XLogP of 3.56, 4 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-phenyl-4,5-dihydroisoindol-1-one is sourced from PubChem (CID 175418753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).