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

C25H23NO4 — CID 31563617

IUPAC2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione
SMILESCc1ccccc1[C@H](OC[C@@H](O)CN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C25H23NO4/c1-17-9-5-6-12-20(17)23(18-10-3-2-4-11-18)30-16-19(27)15-26-24(28)21-13-7-8-14-22(21)25(26)29/h2-14,19,23,27H,15-16H2,1H3/t19-,23+/m0/s1
InChIKeyYISHNENHLHGBLL-WMZHIEFXSA-N
MW401.46 g/mol
LogP3.76
Rot. Bonds7

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

2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione (PubChem CID 31563617) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione
PubChem CID31563617
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione
SMILESCc1ccccc1[C@H](OC[C@@H](O)CN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C25H23NO4/c1-17-9-5-6-12-20(17)23(18-10-3-2-4-11-18)30-16-19(27)15-26-24(28)21-13-7-8-14-22(21)25(26)29/h2-14,19,23,27H,15-16H2,1H3/t19-,23+/m0/s1
InChIKeyYISHNENHLHGBLL-WMZHIEFXSA-N
XLogP3.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-diethyl-3-[(2R)-2-hydroxy-3-[(S)-(2-methylphenyl)-phenylmethoxy]propyl]imidazolidine-2,4-dione
CID 31571826
2-[(2R)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579899
(2S)-1-(benzimidazol-1-yl)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 51545092
(3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129376735
(2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 51940184
(2R)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 31062141
2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637
(2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 2124057
2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135914783
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 124718785
2-[2-hydroxy-3-(2-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 10359060

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione (CID 31563617) is 2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione is Cc1ccccc1[C@H](OC[C@@H](O)CN1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione?
The InChIKey is YISHNENHLHGBLL-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H23NO4/c1-17-9-5-6-12-20(17)23(18-10-3-2-4-11-18)30-16-19(27)15-26-24(28)21-13-7-8-14-22(21)25(26)29/h2-14,19,23,27H,15-16H2,1H3/t19-,23+/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione?
2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione has a molecular weight of 401.46 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 31563617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).