3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one

C18H19NO3 — CID 102482299

IUPAC3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one
SMILESCOc1ccc(CCC2(O)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C18H19NO3/c1-19-17(20)15-5-3-4-6-16(15)18(19,21)12-11-13-7-9-14(22-2)10-8-13/h3-10,21H,11-12H2,1-2H3
InChIKeyUMXUTWZHJCZDFC-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.56
Rot. Bonds4

About 3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one

3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one (PubChem CID 102482299) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one
PubChem CID102482299
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one
SMILESCOc1ccc(CCC2(O)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C18H19NO3/c1-19-17(20)15-5-3-4-6-16(15)18(19,21)12-11-13-7-9-14(22-2)10-8-13/h3-10,21H,11-12H2,1-2H3
InChIKeyUMXUTWZHJCZDFC-UHFFFAOYSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(4-fluorophenyl)methyl]-3-hydroxy-2-methylisoindol-1-one
CID 139196663
3-hydroxy-2-methyl-3-(phenoxymethyl)isoindol-1-one
CID 86053529
(3R)-3-hydroxy-2-[(1S)-1-phenylethyl]-3-(2-phenylethyl)isoindol-1-one
CID 11325779
2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 44537911
(4-methoxyphenyl)methyl 9b-hydroxy-5-oxo-[1,2]oxazolo[3,2-a]isoindole-1-carboxylate
CID 72714500
3-hydroxy-6-(methoxymethoxy)-2-methyl-3-(2-phenylethyl)-5-prop-2-enylisoindol-1-one
CID 10737705
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate
CID 7212632
2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 699193
(3R)-3-hydroxy-2-methyl-3-phenylisoindol-1-one
CID 848840
4-amino-5-[2-(4-methoxyphenyl)ethyl]-1,5-dimethylimidazol-2-one
CID 79961440
methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate
CID 102387644
2-(4-methoxyphenyl)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748067

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one?
The IUPAC name of 3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one (CID 102482299) is 3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one.
What is the SMILES notation for 3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one?
The canonical SMILES for 3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one is COc1ccc(CCC2(O)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of 3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one?
The InChIKey is UMXUTWZHJCZDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-19-17(20)15-5-3-4-6-16(15)18(19,21)12-11-13-7-9-14(22-2)10-8-13/h3-10,21H,11-12H2,1-2H3.
What are the key properties of 3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one?
3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one has a molecular weight of 297.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-methylisoindol-1-one is sourced from PubChem (CID 102482299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).