3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one

C17H17NO3 — CID 102212761

IUPAC3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one
SMILESO=C1NC(O)(CCCOc2ccccc2)c2ccccc21
InChIInChI=1S/C17H17NO3/c19-16-14-9-4-5-10-15(14)17(20,18-16)11-6-12-21-13-7-2-1-3-8-13/h1-5,7-10,20H,6,11-12H2,(H,18,19)
InChIKeyGISXZLUFHWTSHZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.43
Rot. Bonds5

About 3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one

3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one (PubChem CID 102212761) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one
PubChem CID102212761
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one
SMILESO=C1NC(O)(CCCOc2ccccc2)c2ccccc21
InChIInChI=1S/C17H17NO3/c19-16-14-9-4-5-10-15(14)17(20,18-16)11-6-12-21-13-7-2-1-3-8-13/h1-5,7-10,20H,6,11-12H2,(H,18,19)
InChIKeyGISXZLUFHWTSHZ-UHFFFAOYSA-N
XLogP2.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-prop-2-enyl-2H-isoindol-1-one
CID 14902933
9-[4-[4-[4-(9-hydroxyfluoren-9-yl)phenoxy]butoxy]phenyl]fluoren-9-ol
CID 118667902
dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471809
3-hydroxy-2-methyl-3-(phenoxymethyl)isoindol-1-one
CID 86053529
(2R)-2-hydroxy-2-(4-phenoxybutyl)cyclopentan-1-one
CID 102347699
3-(4-phenoxybutoxy)-1H-pyridin-2-one
CID 82056040
1-(2-phenoxyethyl)cyclopropane-1-carboxylic acid
CID 66025511
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
(3R)-3-(4-methoxyphenyl)-3-phenyl-2H-isoindol-1-one
CID 102494819
(3R)-3-hydroxy-3-(1H-imidazol-2-yl)-2H-isoindol-1-one
CID 869361
1-[1-(3-phenoxypropyl)cyclopropyl]ethanol
CID 106798155
7-phenoxyheptan-1-ol
CID 15856264

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one?
The IUPAC name of 3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one (CID 102212761) is 3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one is O=C1NC(O)(CCCOc2ccccc2)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one?
The InChIKey is GISXZLUFHWTSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c19-16-14-9-4-5-10-15(14)17(20,18-16)11-6-12-21-13-7-2-1-3-8-13/h1-5,7-10,20H,6,11-12H2,(H,18,19).
What are the key properties of 3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one?
3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one has a molecular weight of 283.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one is sourced from PubChem (CID 102212761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).