3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate

C59H44F6N4O11 — CID 76603906

IUPAC3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
SMILESCc1cc(C(=O)OCCCO)cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(c4c(C)cc(C)c(N6C(=O)c7ccc(C(C)(c8ccc9c(c8)C(=O)N(C)C9=O)C(F)(F)F)cc7C6=O)c4C)C5=O)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C59H44F6N4O11/c1-27-19-31(55(79)80-18-8-17-70)22-36(20-27)67-49(73)38-14-10-33(24-42(38)52(67)76)57(6,59(63,64)65)35-12-16-40-44(26-35)54(78)69(51(40)75)46-29(3)21-28(2)45(30(46)4)68-50(74)39-15-11-34(25-43(39)53(68)77)56(5,58(60,61)62)32-9-13-37-41(23-32)48(72)66(7)47(37)71/h9-16,19-26,70H,8,17-18H2,1-7H3
InChIKeyPDWWRPNOWJBRFZ-UHFFFAOYSA-N
MW1099.01 g/mol
LogP9.82
Rot. Bonds11

About 3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate

3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate (PubChem CID 76603906) has the molecular formula C59H44F6N4O11 and a molecular weight of 1099.01 g/mol. Its IUPAC name is 3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate.

Molecular Properties

Compound Name3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
PubChem CID76603906
Molecular FormulaC59H44F6N4O11
Molecular Weight1099.01 g/mol
Exact Mass1098.29
IUPAC Name3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate
SMILESCc1cc(C(=O)OCCCO)cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(c4c(C)cc(C)c(N6C(=O)c7ccc(C(C)(c8ccc9c(c8)C(=O)N(C)C9=O)C(F)(F)F)cc7C6=O)c4C)C5=O)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C59H44F6N4O11/c1-27-19-31(55(79)80-18-8-17-70)22-36(20-27)67-49(73)38-14-10-33(24-42(38)52(67)76)57(6,59(63,64)65)35-12-16-40-44(26-35)54(78)69(51(40)75)46-29(3)21-28(2)45(30(46)4)68-50(74)39-15-11-34(25-43(39)53(68)77)56(5,58(60,61)62)32-9-13-37-41(23-32)48(72)66(7)47(37)71/h9-16,19-26,70H,8,17-18H2,1-7H3
InChIKeyPDWWRPNOWJBRFZ-UHFFFAOYSA-N
XLogP9.82
TPSA196.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.01
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?
The IUPAC name of 3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate (CID 76603906) is 3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate.
What is the SMILES notation for 3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?
The canonical SMILES for 3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate is Cc1cc(C(=O)OCCCO)cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(c4c(C)cc(C)c(N6C(=O)c7ccc(C(C)(c8ccc9c(c8)C(=O)N(C)C9=O)C(F)(F)F)cc7C6=O)c4C)C5=O)C(F)(F)F)cc3C2=O)c1.
What is the InChIKey of 3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?
The InChIKey is PDWWRPNOWJBRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44F6N4O11/c1-27-19-31(55(79)80-18-8-17-70)22-36(20-27)67-49(73)38-14-10-33(24-42(38)52(67)76)57(6,59(63,64)65)35-12-16-40-44(26-35)54(78)69(51(40)75)46-29(3)21-28(2)45(30(46)4)68-50(74)39-15-11-34(25-43(39)53(68)77)56(5,58(60,61)62)32-9-13-37-41(23-32)48(72)66(7)47(37)71/h9-16,19-26,70H,8,17-18H2,1-7H3.
What are the key properties of 3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate?
3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate has a molecular weight of 1099.01 g/mol, XLogP of 9.82, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 3-[5-[2-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,4,6-trimethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoate is sourced from PubChem (CID 76603906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).