2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid

C33H16F6N2O10 — CID 4319306

IUPAC2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cc(C(c3ccc(O)c(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)(C(F)(F)F)C(F)(F)F)ccc1O)C2=O
InChIInChI=1S/C33H16F6N2O10/c34-32(35,36)31(33(37,38)39,15-3-7-23(42)21(11-15)40-25(44)17-5-1-13(29(48)49)9-19(17)27(40)46)16-4-8-24(43)22(12-16)41-26(45)18-6-2-14(30(50)51)10-20(18)28(41)47/h1-12,42-43H,(H,48,49)(H,50,51)
InChIKeyZVKWABPKKWMSCG-UHFFFAOYSA-N
MW714.48 g/mol
LogP5.51
Rot. Bonds6

About 2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 4319306) has the molecular formula C33H16F6N2O10 and a molecular weight of 714.48 g/mol. Its IUPAC name is 2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID4319306
Molecular FormulaC33H16F6N2O10
Molecular Weight714.48 g/mol
Exact Mass714.07
IUPAC Name2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cc(C(c3ccc(O)c(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)(C(F)(F)F)C(F)(F)F)ccc1O)C2=O
InChIInChI=1S/C33H16F6N2O10/c34-32(35,36)31(33(37,38)39,15-3-7-23(42)21(11-15)40-25(44)17-5-1-13(29(48)49)9-19(17)27(40)46)16-4-8-24(43)22(12-16)41-26(45)18-6-2-14(30(50)51)10-20(18)28(41)47/h1-12,42-43H,(H,48,49)(H,50,51)
InChIKeyZVKWABPKKWMSCG-UHFFFAOYSA-N
XLogP5.51
TPSA189.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.48
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 4319306) is 2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1cc(C(c3ccc(O)c(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)(C(F)(F)F)C(F)(F)F)ccc1O)C2=O.
What is the InChIKey of 2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is ZVKWABPKKWMSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16F6N2O10/c34-32(35,36)31(33(37,38)39,15-3-7-23(42)21(11-15)40-25(44)17-5-1-13(29(48)49)9-19(17)27(40)46)16-4-8-24(43)22(12-16)41-26(45)18-6-2-14(30(50)51)10-20(18)28(41)47/h1-12,42-43H,(H,48,49)(H,50,51).
What are the key properties of 2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 714.48 g/mol, XLogP of 5.51, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 4319306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).