3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid

C57H40F6N4O10 — CID 118103563

IUPAC3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(c4c(C)c(C)c(N6C(=O)c7ccc(C(C)(c8ccc9c(c8)C(=O)N(C)C9=O)C(F)(F)F)cc7C6=O)c(C)c4C)C5=O)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C57H40F6N4O10/c1-24-17-29(53(76)77)19-34(18-24)65-47(70)36-14-10-31(21-40(36)50(65)73)55(7,57(61,62)63)33-12-16-38-42(23-33)52(75)67(49(38)72)44-27(4)25(2)43(26(3)28(44)5)66-48(71)37-15-11-32(22-41(37)51(66)74)54(6,56(58,59)60)30-9-13-35-39(20-30)46(69)64(8)45(35)68/h9-23H,1-8H3,(H,76,77)
InChIKeyGTQGWIJMRPGDGZ-UHFFFAOYSA-N
MW1054.95 g/mol
LogP10.29
Rot. Bonds8

About 3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid

3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid (PubChem CID 118103563) has the molecular formula C57H40F6N4O10 and a molecular weight of 1054.95 g/mol. Its IUPAC name is 3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
PubChem CID118103563
Molecular FormulaC57H40F6N4O10
Molecular Weight1054.95 g/mol
Exact Mass1054.26
IUPAC Name3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(c4c(C)c(C)c(N6C(=O)c7ccc(C(C)(c8ccc9c(c8)C(=O)N(C)C9=O)C(F)(F)F)cc7C6=O)c(C)c4C)C5=O)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C57H40F6N4O10/c1-24-17-29(53(76)77)19-34(18-24)65-47(70)36-14-10-31(21-40(36)50(65)73)55(7,57(61,62)63)33-12-16-38-42(23-33)52(75)67(49(38)72)44-27(4)25(2)43(26(3)28(44)5)66-48(71)37-15-11-32(22-41(37)51(66)74)54(6,56(58,59)60)30-9-13-35-39(20-30)46(69)64(8)45(35)68/h9-23H,1-8H3,(H,76,77)
InChIKeyGTQGWIJMRPGDGZ-UHFFFAOYSA-N
XLogP10.29
TPSA186.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.95
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?
The IUPAC name of 3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid (CID 118103563) is 3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?
The canonical SMILES for 3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(c4c(C)c(C)c(N6C(=O)c7ccc(C(C)(c8ccc9c(c8)C(=O)N(C)C9=O)C(F)(F)F)cc7C6=O)c(C)c4C)C5=O)C(F)(F)F)cc3C2=O)c1.
What is the InChIKey of 3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?
The InChIKey is GTQGWIJMRPGDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40F6N4O10/c1-24-17-29(53(76)77)19-34(18-24)65-47(70)36-14-10-31(21-40(36)50(65)73)55(7,57(61,62)63)33-12-16-38-42(23-33)52(75)67(49(38)72)44-27(4)25(2)43(26(3)28(44)5)66-48(71)37-15-11-32(22-41(37)51(66)74)54(6,56(58,59)60)30-9-13-35-39(20-30)46(69)64(8)45(35)68/h9-23H,1-8H3,(H,76,77).
What are the key properties of 3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?
3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid has a molecular weight of 1054.95 g/mol, XLogP of 10.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid is sourced from PubChem (CID 118103563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).