4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid

C38H18F12O15 — CID 87471141

IUPAC4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid
SMILESO=C(O)c1ccc(C(c2ccc(C(=O)OC(=O)c3ccc(C(c4ccc(C(=O)O)c(C(=O)O)c4)(C(F)(F)F)C(F)(F)F)cc3C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C38H18F12O15/c39-35(40,41)33(36(42,43)44,13-1-5-17(25(51)52)21(9-13)27(55)56)15-3-7-19(23(11-15)29(59)60)31(63)65-32(64)20-8-4-16(12-24(20)30(61)62)34(37(45,46)47,38(48,49)50)14-2-6-18(26(53)54)22(10-14)28(57)58/h1-12H,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyWHTNACRGSYNSQM-UHFFFAOYSA-N
MW942.52 g/mol
LogP7.69
Rot. Bonds12

About 4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid

4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid (PubChem CID 87471141) has the molecular formula C38H18F12O15 and a molecular weight of 942.52 g/mol. Its IUPAC name is 4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid.

Molecular Properties

Compound Name4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid
PubChem CID87471141
Molecular FormulaC38H18F12O15
Molecular Weight942.52 g/mol
Exact Mass942.05
IUPAC Name4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid
SMILESO=C(O)c1ccc(C(c2ccc(C(=O)OC(=O)c3ccc(C(c4ccc(C(=O)O)c(C(=O)O)c4)(C(F)(F)F)C(F)(F)F)cc3C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C38H18F12O15/c39-35(40,41)33(36(42,43)44,13-1-5-17(25(51)52)21(9-13)27(55)56)15-3-7-19(23(11-15)29(59)60)31(63)65-32(64)20-8-4-16(12-24(20)30(61)62)34(37(45,46)47,38(48,49)50)14-2-6-18(26(53)54)22(10-14)28(57)58/h1-12H,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyWHTNACRGSYNSQM-UHFFFAOYSA-N
XLogP7.69
TPSA267.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.52
LogP ≤ 57.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid?
The IUPAC name of 4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid (CID 87471141) is 4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid.
What is the SMILES notation for 4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid?
The canonical SMILES for 4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid is O=C(O)c1ccc(C(c2ccc(C(=O)OC(=O)c3ccc(C(c4ccc(C(=O)O)c(C(=O)O)c4)(C(F)(F)F)C(F)(F)F)cc3C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid?
The InChIKey is WHTNACRGSYNSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H18F12O15/c39-35(40,41)33(36(42,43)44,13-1-5-17(25(51)52)21(9-13)27(55)56)15-3-7-19(23(11-15)29(59)60)31(63)65-32(64)20-8-4-16(12-24(20)30(61)62)34(37(45,46)47,38(48,49)50)14-2-6-18(26(53)54)22(10-14)28(57)58/h1-12H,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62).
What are the key properties of 4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid?
4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid has a molecular weight of 942.52 g/mol, XLogP of 7.69, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-carboxy-4-[2-carboxy-4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxycarbonylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid is sourced from PubChem (CID 87471141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).