3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid

C28H16F6N2O6 — CID 18714644

IUPAC3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C28H16F6N2O6/c1-12-7-13(25(41)42)9-16(8-12)36-23(39)18-6-4-15(11-20(18)24(36)40)26(27(29,30)31,28(32,33)34)14-3-5-17-19(10-14)22(38)35(2)21(17)37/h3-11H,1-2H3,(H,41,42)
InChIKeyNGCBZBBPZZXULA-UHFFFAOYSA-N
MW590.43 g/mol
LogP5.13
Rot. Bonds4

About 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid

3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid (PubChem CID 18714644) has the molecular formula C28H16F6N2O6 and a molecular weight of 590.43 g/mol. Its IUPAC name is 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
PubChem CID18714644
Molecular FormulaC28H16F6N2O6
Molecular Weight590.43 g/mol
Exact Mass590.09
IUPAC Name3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C28H16F6N2O6/c1-12-7-13(25(41)42)9-16(8-12)36-23(39)18-6-4-15(11-20(18)24(36)40)26(27(29,30)31,28(32,33)34)14-3-5-17-19(10-14)22(38)35(2)21(17)37/h3-11H,1-2H3,(H,41,42)
InChIKeyNGCBZBBPZZXULA-UHFFFAOYSA-N
XLogP5.13
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.43
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-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-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?
The IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid (CID 18714644) is 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?
The canonical SMILES for 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.
What is the InChIKey of 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?
The InChIKey is NGCBZBBPZZXULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F6N2O6/c1-12-7-13(25(41)42)9-16(8-12)36-23(39)18-6-4-15(11-20(18)24(36)40)26(27(29,30)31,28(32,33)34)14-3-5-17-19(10-14)22(38)35(2)21(17)37/h3-11H,1-2H3,(H,41,42).
What are the key properties of 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid?
3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid has a molecular weight of 590.43 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid is sourced from PubChem (CID 18714644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).