5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione

C42H38F6N2O10 — CID 58617982

IUPAC5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(C(C)(C)c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(OCC(O)CO)c2)cc1OCC(O)CO
InChIInChI=1S/C42H38F6N2O10/c1-21-5-6-22(15-33(21)59-19-26(53)17-51)39(2,3)23-9-12-32(34(16-23)60-20-27(54)18-52)50-37(57)29-11-8-25(14-31(29)38(50)58)40(41(43,44)45,42(46,47)48)24-7-10-28-30(13-24)36(56)49(4)35(28)55/h5-16,26-27,51-54H,17-20H2,1-4H3
InChIKeyCQBUZDPHEIWTEB-UHFFFAOYSA-N
MW844.76 g/mol
LogP5.22
Rot. Bonds13

About 5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione

5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 58617982) has the molecular formula C42H38F6N2O10 and a molecular weight of 844.76 g/mol. Its IUPAC name is 5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID58617982
Molecular FormulaC42H38F6N2O10
Molecular Weight844.76 g/mol
Exact Mass844.24
IUPAC Name5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(C(C)(C)c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(OCC(O)CO)c2)cc1OCC(O)CO
InChIInChI=1S/C42H38F6N2O10/c1-21-5-6-22(15-33(21)59-19-26(53)17-51)39(2,3)23-9-12-32(34(16-23)60-20-27(54)18-52)50-37(57)29-11-8-25(14-31(29)38(50)58)40(41(43,44)45,42(46,47)48)24-7-10-28-30(13-24)36(56)49(4)35(28)55/h5-16,26-27,51-54H,17-20H2,1-4H3
InChIKeyCQBUZDPHEIWTEB-UHFFFAOYSA-N
XLogP5.22
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.76
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione (CID 58617982) is 5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(C(C)(C)c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(OCC(O)CO)c2)cc1OCC(O)CO.
What is the InChIKey of 5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is CQBUZDPHEIWTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F6N2O10/c1-21-5-6-22(15-33(21)59-19-26(53)17-51)39(2,3)23-9-12-32(34(16-23)60-20-27(54)18-52)50-37(57)29-11-8-25(14-31(29)38(50)58)40(41(43,44)45,42(46,47)48)24-7-10-28-30(13-24)36(56)49(4)35(28)55/h5-16,26-27,51-54H,17-20H2,1-4H3.
What are the key properties of 5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione?
5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 844.76 g/mol, XLogP of 5.22, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-(2,3-dihydroxypropoxy)-4-[2-[3-(2,3-dihydroxypropoxy)-4-methylphenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 58617982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).