(3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one

C19H19NO2 — CID 102240792

IUPAC(3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one
SMILESC=CC[C@H]1c2ccccc2C(=O)N1[C@H](CO)c1ccccc1
InChIInChI=1S/C19H19NO2/c1-2-8-17-15-11-6-7-12-16(15)19(22)20(17)18(13-21)14-9-4-3-5-10-14/h2-7,9-12,17-18,21H,1,8,13H2/t17-,18+/m0/s1
InChIKeySJOKRJIPSRRURV-ZWKOTPCHSA-N
MW293.37 g/mol
LogP3.49
Rot. Bonds5

About (3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one

(3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one (PubChem CID 102240792) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one
PubChem CID102240792
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one
SMILESC=CC[C@H]1c2ccccc2C(=O)N1[C@H](CO)c1ccccc1
InChIInChI=1S/C19H19NO2/c1-2-8-17-15-11-6-7-12-16(15)19(22)20(17)18(13-21)14-9-4-3-5-10-14/h2-7,9-12,17-18,21H,1,8,13H2/t17-,18+/m0/s1
InChIKeySJOKRJIPSRRURV-ZWKOTPCHSA-N
XLogP3.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2-[(1R)-2-hydroxy-1-phenylethyl]-3-propyl-3H-isoindol-1-one
CID 11312471
(3R)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one
CID 15422849
(5S)-1-[(1S)-2-hydroxy-1-phenylethyl]-5-prop-2-enylpyrrolidin-2-one
CID 11357004
(3R)-2-[(1R)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-3-propyl-3H-isoindol-1-one
CID 11200443
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478801
(2S)-2-[(2R,5S)-2-methyl-5-prop-2-enylpyrrolidin-1-yl]-2-phenylethanol
CID 10776787
(3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
CID 40871712
3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one
CID 25246446
3-but-3-enyl-2-methyl-3H-isoindol-1-one
CID 138969079
(3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine
CID 101249564
3-(2-hydroxy-2-phenylethyl)-2-(4-methylphenyl)-3H-isoindol-1-one
CID 134845714
tert-butyl (2R)-4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2-prop-2-enyl-2,5-dihydro-1,4-benzodiazepine-1-carboxylate
CID 11774542

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one?
The IUPAC name of (3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one (CID 102240792) is (3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one is C=CC[C@H]1c2ccccc2C(=O)N1[C@H](CO)c1ccccc1.
What is the InChIKey of (3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one?
The InChIKey is SJOKRJIPSRRURV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H19NO2/c1-2-8-17-15-11-6-7-12-16(15)19(22)20(17)18(13-21)14-9-4-3-5-10-14/h2-7,9-12,17-18,21H,1,8,13H2/t17-,18+/m0/s1.
What are the key properties of (3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one?
(3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one has a molecular weight of 293.37 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-prop-2-enyl-3H-isoindol-1-one is sourced from PubChem (CID 102240792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).