2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione

C19H18F2N2O3 — CID 166025340

IUPAC2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione
SMILESCN(C)[C@@H](Cc1cc(F)c(O)cc1F)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18F2N2O3/c1-22(2)12(7-11-8-16(21)17(24)9-15(11)20)10-23-18(25)13-5-3-4-6-14(13)19(23)26/h3-6,8-9,12,24H,7,10H2,1-2H3/t12-/m0/s1
InChIKeyQQMBDJGTATYIHW-LBPRGKRZSA-N
MW360.36 g/mol
LogP2.44
Rot. Bonds5

About 2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione

2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione (PubChem CID 166025340) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is 2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione
PubChem CID166025340
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Name2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione
SMILESCN(C)[C@@H](Cc1cc(F)c(O)cc1F)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18F2N2O3/c1-22(2)12(7-11-8-16(21)17(24)9-15(11)20)10-23-18(25)13-5-3-4-6-14(13)19(23)26/h3-6,8-9,12,24H,7,10H2,1-2H3/t12-/m0/s1
InChIKeyQQMBDJGTATYIHW-LBPRGKRZSA-N
XLogP2.44
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.44
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

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-YL)-3-(4-hydroxyphenyl)propanoic acid
CID 233006
2-Tert-butyl-4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)phenol
CID 11955465
2-[4-[(1R,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butyl]isoindole-1,3-dione
CID 137642522
2-[2-(2-Fluorophenyl)ethyl]-3-hydroxy-3-methylisoindol-1-one
CID 3237528
1,3-Dihydroisoindol-2-yl-(4-hydroxy-3-propan-2-ylphenyl)methanone
CID 11955466
2-[8-[[1-[(4-Hydroxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione
CID 118729053
2-(2-(3-(3-Fluoro-4-hydroxyphenyl)-4,5-dihydroisoxazol-5-yl)ethyl)isoindoline-1,3-dione
CID 135857233
methyl 3-(4-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 3628799
3-(4-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanohydrazide
CID 4254388
2-(4-Hydroxybenzyl)isoindole-1,3-dione
CID 4388265
2-[3-[[1-[(4-Hydroxyphenyl)methyl]piperidin-4-yl]amino]propyl]isoindole-1,3-dione
CID 118729051
2-[6-[[1-[(4-Hydroxyphenyl)methyl]piperidin-4-yl]amino]hexyl]isoindole-1,3-dione
CID 118729052

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione (CID 166025340) is 2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione is CN(C)[C@@H](Cc1cc(F)c(O)cc1F)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione?
The InChIKey is QQMBDJGTATYIHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c1-22(2)12(7-11-8-16(21)17(24)9-15(11)20)10-23-18(25)13-5-3-4-6-14(13)19(23)26/h3-6,8-9,12,24H,7,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione?
2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione has a molecular weight of 360.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(2,5-difluoro-4-hydroxyphenyl)-2-(dimethylamino)propyl]isoindole-1,3-dione is sourced from PubChem (CID 166025340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).