3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one

C16H15NO4 — CID 139217737

IUPAC3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(O)N(c1ccccc1)C2=O
InChIInChI=1S/C16H15NO4/c1-20-12-9-8-11-13(14(12)21-2)16(19)17(15(11)18)10-6-4-3-5-7-10/h3-9,16,19H,1-2H3
InChIKeyLQFSQTFGGRUWFS-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.36
Rot. Bonds3

About 3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one

3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one (PubChem CID 139217737) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one
PubChem CID139217737
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(O)N(c1ccccc1)C2=O
InChIInChI=1S/C16H15NO4/c1-20-12-9-8-11-13(14(12)21-2)16(19)17(15(11)18)10-6-4-3-5-7-10/h3-9,16,19H,1-2H3
InChIKeyLQFSQTFGGRUWFS-UHFFFAOYSA-N
XLogP2.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
4,5-dimethoxy-3-oxo-N,2-diphenyl-1H-isoindole-1-carboxamide
CID 3743192
(2S)-3-(4-methylphenyl)-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007422
2-hydroxy-3-methoxy-1-phenyl-2H-pyrrol-5-one
CID 11608140
6-hydroxy-1,3-dimethyl-5-phenyl-6H-thieno[3,4-c]pyrrol-4-one
CID 102081922
2-[6-[4-[2-(1,3-dioxan-2-yl)-3,4-dimethoxyphenyl]naphthalen-1-yl]-2,3-dimethoxyphenyl]-1,3-dioxane
CID 10555113
6-(4-bromophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 57383941
3-hydroxy-4-methoxy-5-phenoxy-3H-2-benzofuran-1-one
CID 169219462
6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid
CID 82129493
2-(3-cyclohexyloxy-4-methoxyphenyl)-3-hydroxy-3H-isoindol-1-one
CID 57249849
3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 176893532
4,5-dimethoxy-2-(1-phenylethyl)isoindole-1,3-dione
CID 69018522

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one?
The IUPAC name of 3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one (CID 139217737) is 3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one is COc1ccc2c(c1OC)C(O)N(c1ccccc1)C2=O.
What is the InChIKey of 3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one?
The InChIKey is LQFSQTFGGRUWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-20-12-9-8-11-13(14(12)21-2)16(19)17(15(11)18)10-6-4-3-5-7-10/h3-9,16,19H,1-2H3.
What are the key properties of 3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one?
3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one has a molecular weight of 285.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,5-dimethoxy-2-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 139217737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).