2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione

C18H17NO3 — CID 167611786

IUPAC2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione
SMILESCc1ccc(C[C@H](O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO3/c1-12-6-8-13(9-7-12)10-14(20)11-19-17(21)15-4-2-3-5-16(15)18(19)22/h2-9,14,20H,10-11H2,1H3/t14-/m0/s1
InChIKeyJZGZOQNZJJUVDY-AWEZNQCLSA-N
MW295.34 g/mol
LogP2.19
Rot. Bonds4

About 2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione

2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione (PubChem CID 167611786) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione
PubChem CID167611786
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione
SMILESCc1ccc(C[C@H](O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO3/c1-12-6-8-13(9-7-12)10-14(20)11-19-17(21)15-4-2-3-5-16(15)18(19)22/h2-9,14,20H,10-11H2,1H3/t14-/m0/s1
InChIKeyJZGZOQNZJJUVDY-AWEZNQCLSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
ethane;2-[2-hydroxy-3-(2-methyl-3-phenylphenyl)propyl]isoindole-1,3-dione
CID 91283970
2-(2-hydroxyhexyl)isoindole-1,3-dione
CID 67854445
2-[2-(2,5-dimethylphenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 71494022
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175
2-(2-hydroxybutyl)-5-methylisoindole-1,3-dione
CID 113492803
2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione
CID 40804129
2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione
CID 118917495
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
1-(2-methylphenyl)-3-(4-methylphenyl)propan-2-ol
CID 55137869
2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione
CID 51341364

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione (CID 167611786) is 2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione is Cc1ccc(C[C@H](O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione?
The InChIKey is JZGZOQNZJJUVDY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-6-8-13(9-7-12)10-14(20)11-19-17(21)15-4-2-3-5-16(15)18(19)22/h2-9,14,20H,10-11H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione?
2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione has a molecular weight of 295.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 167611786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).