3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid

C50H30F12N4O12Si — CID 58350228

IUPAC3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(CO[Si](C)(C)CN4C(=O)c6ccc(C(c7ccc8c(c7)C(=O)NC8=O)(C(F)(F)F)C(F)(F)F)cc6C4=O)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1O
InChIInChI=1S/C50H30F12N4O12Si/c1-20-12-21(44(76)77)13-34(35(20)67)66-42(74)29-11-7-25(17-33(29)43(66)75)46(49(57,58)59,50(60,61)62)23-5-9-27-31(15-23)40(72)64(38(27)70)18-78-79(2,3)19-65-39(71)28-10-6-24(16-32(28)41(65)73)45(47(51,52)53,48(54,55)56)22-4-8-26-30(14-22)37(69)63-36(26)68/h4-17,67H,18-19H2,1-3H3,(H,76,77)(H,63,68,69)
InChIKeyJKXLRRMOBUMXNM-UHFFFAOYSA-N
MW1134.87 g/mol
LogP8.52
Rot. Bonds11

About 3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid

3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid (PubChem CID 58350228) has the molecular formula C50H30F12N4O12Si and a molecular weight of 1134.87 g/mol. Its IUPAC name is 3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid
PubChem CID58350228
Molecular FormulaC50H30F12N4O12Si
Molecular Weight1134.87 g/mol
Exact Mass1134.14
IUPAC Name3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(CO[Si](C)(C)CN4C(=O)c6ccc(C(c7ccc8c(c7)C(=O)NC8=O)(C(F)(F)F)C(F)(F)F)cc6C4=O)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1O
InChIInChI=1S/C50H30F12N4O12Si/c1-20-12-21(44(76)77)13-34(35(20)67)66-42(74)29-11-7-25(17-33(29)43(66)75)46(49(57,58)59,50(60,61)62)23-5-9-27-31(15-23)40(72)64(38(27)70)18-78-79(2,3)19-65-39(71)28-10-6-24(16-32(28)41(65)73)45(47(51,52)53,48(54,55)56)22-4-8-26-30(14-22)37(69)63-36(26)68/h4-17,67H,18-19H2,1-3H3,(H,76,77)(H,63,68,69)
InChIKeyJKXLRRMOBUMXNM-UHFFFAOYSA-N
XLogP8.52
TPSA225.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.87
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid?
The IUPAC name of 3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid (CID 58350228) is 3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid.
What is the SMILES notation for 3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid?
The canonical SMILES for 3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(CO[Si](C)(C)CN4C(=O)c6ccc(C(c7ccc8c(c7)C(=O)NC8=O)(C(F)(F)F)C(F)(F)F)cc6C4=O)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1O.
What is the InChIKey of 3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid?
The InChIKey is JKXLRRMOBUMXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30F12N4O12Si/c1-20-12-21(44(76)77)13-34(35(20)67)66-42(74)29-11-7-25(17-33(29)43(66)75)46(49(57,58)59,50(60,61)62)23-5-9-27-31(15-23)40(72)64(38(27)70)18-78-79(2,3)19-65-39(71)28-10-6-24(16-32(28)41(65)73)45(47(51,52)53,48(54,55)56)22-4-8-26-30(14-22)37(69)63-36(26)68/h4-17,67H,18-19H2,1-3H3,(H,76,77)(H,63,68,69).
What are the key properties of 3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid?
3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid has a molecular weight of 1134.87 g/mol, XLogP of 8.52, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-[[[5-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]methyl-dimethylsilyl]oxymethyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-4-hydroxy-5-methylbenzoic acid is sourced from PubChem (CID 58350228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).