5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione

C64H40F6N4O13S — CID 58177588

IUPAC5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(c5cc(S(=O)(=O)c7ccc(O)c(N8C(=O)c9ccc(C(C)(c%10ccc%11c(c%10)C(=O)N(C)C%11=O)C(F)(F)F)cc9C8=O)c7)ccc5O)C6=O)C(F)(F)F)cc4C3=O)cc2)cc1
InChIInChI=1S/C64H40F6N4O13S/c1-31-5-13-37(14-6-31)87-38-15-11-36(12-16-38)72-55(79)42-20-8-33(26-46(42)58(72)82)62(3,64(68,69)70)35-10-22-44-48(28-35)60(84)74(57(44)81)50-30-40(18-24-52(50)76)88(85,86)39-17-23-51(75)49(29-39)73-56(80)43-21-9-34(27-47(43)59(73)83)61(2,63(65,66)67)32-7-19-41-45(25-32)54(78)71(4)53(41)77/h5-30,75-76H,1-4H3
InChIKeyHDRFDXWSJKFTHC-UHFFFAOYSA-N
MW1219.09 g/mol
LogP11.40
Rot. Bonds11

About 5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione

5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 58177588) has the molecular formula C64H40F6N4O13S and a molecular weight of 1219.09 g/mol. Its IUPAC name is 5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID58177588
Molecular FormulaC64H40F6N4O13S
Molecular Weight1219.09 g/mol
Exact Mass1218.22
IUPAC Name5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(c5cc(S(=O)(=O)c7ccc(O)c(N8C(=O)c9ccc(C(C)(c%10ccc%11c(c%10)C(=O)N(C)C%11=O)C(F)(F)F)cc9C8=O)c7)ccc5O)C6=O)C(F)(F)F)cc4C3=O)cc2)cc1
InChIInChI=1S/C64H40F6N4O13S/c1-31-5-13-37(14-6-31)87-38-15-11-36(12-16-38)72-55(79)42-20-8-33(26-46(42)58(72)82)62(3,64(68,69)70)35-10-22-44-48(28-35)60(84)74(57(44)81)50-30-40(18-24-52(50)76)88(85,86)39-17-23-51(75)49(29-39)73-56(80)43-21-9-34(27-47(43)59(73)83)61(2,63(65,66)67)32-7-19-41-45(25-32)54(78)71(4)53(41)77/h5-30,75-76H,1-4H3
InChIKeyHDRFDXWSJKFTHC-UHFFFAOYSA-N
XLogP11.40
TPSA233.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.09
LogP ≤ 511.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-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-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione (CID 58177588) is 5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(c5cc(S(=O)(=O)c7ccc(O)c(N8C(=O)c9ccc(C(C)(c%10ccc%11c(c%10)C(=O)N(C)C%11=O)C(F)(F)F)cc9C8=O)c7)ccc5O)C6=O)C(F)(F)F)cc4C3=O)cc2)cc1.
What is the InChIKey of 5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is HDRFDXWSJKFTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40F6N4O13S/c1-31-5-13-37(14-6-31)87-38-15-11-36(12-16-38)72-55(79)42-20-8-33(26-46(42)58(72)82)62(3,64(68,69)70)35-10-22-44-48(28-35)60(84)74(57(44)81)50-30-40(18-24-52(50)76)88(85,86)39-17-23-51(75)49(29-39)73-56(80)43-21-9-34(27-47(43)59(73)83)61(2,63(65,66)67)32-7-19-41-45(25-32)54(78)71(4)53(41)77/h5-30,75-76H,1-4H3.
What are the key properties of 5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione?
5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 1219.09 g/mol, XLogP of 11.40, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[5-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 58177588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).