4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid

C36H14F12O15 — CID 19782929

IUPAC4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid
SMILESO=C(O)c1cc(-c2cc(C(=O)OC(=O)c3cc(-c4cc(C(=O)O)c(C(=O)O)cc4C(F)(F)F)c(C(F)(F)F)cc3C(=O)O)c(C(=O)O)cc2C(F)(F)F)c(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C36H14F12O15/c37-33(38,39)21-5-15(27(53)54)13(25(49)50)1-9(21)11-3-19(17(29(57)58)7-23(11)35(43,44)45)31(61)63-32(62)20-4-12(24(36(46,47)48)8-18(20)30(59)60)10-2-14(26(51)52)16(28(55)56)6-22(10)34(40,41)42/h1-8H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyCRUVXKYDRWPAEE-UHFFFAOYSA-N
MW914.47 g/mol
LogP8.28
Rot. Bonds10

About 4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid

4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid (PubChem CID 19782929) has the molecular formula C36H14F12O15 and a molecular weight of 914.47 g/mol. Its IUPAC name is 4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid.

Molecular Properties

Compound Name4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid
PubChem CID19782929
Molecular FormulaC36H14F12O15
Molecular Weight914.47 g/mol
Exact Mass914.01
IUPAC Name4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid
SMILESO=C(O)c1cc(-c2cc(C(=O)OC(=O)c3cc(-c4cc(C(=O)O)c(C(=O)O)cc4C(F)(F)F)c(C(F)(F)F)cc3C(=O)O)c(C(=O)O)cc2C(F)(F)F)c(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C36H14F12O15/c37-33(38,39)21-5-15(27(53)54)13(25(49)50)1-9(21)11-3-19(17(29(57)58)7-23(11)35(43,44)45)31(61)63-32(62)20-4-12(24(36(46,47)48)8-18(20)30(59)60)10-2-14(26(51)52)16(28(55)56)6-22(10)34(40,41)42/h1-8H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyCRUVXKYDRWPAEE-UHFFFAOYSA-N
XLogP8.28
TPSA267.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.47
LogP ≤ 58.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid?
The IUPAC name of 4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid (CID 19782929) is 4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid.
What is the SMILES notation for 4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid?
The canonical SMILES for 4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid is O=C(O)c1cc(-c2cc(C(=O)OC(=O)c3cc(-c4cc(C(=O)O)c(C(=O)O)cc4C(F)(F)F)c(C(F)(F)F)cc3C(=O)O)c(C(=O)O)cc2C(F)(F)F)c(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid?
The InChIKey is CRUVXKYDRWPAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H14F12O15/c37-33(38,39)21-5-15(27(53)54)13(25(49)50)1-9(21)11-3-19(17(29(57)58)7-23(11)35(43,44)45)31(61)63-32(62)20-4-12(24(36(46,47)48)8-18(20)30(59)60)10-2-14(26(51)52)16(28(55)56)6-22(10)34(40,41)42/h1-8H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60).
What are the key properties of 4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid?
4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid has a molecular weight of 914.47 g/mol, XLogP of 8.28, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carboxy-5-[2-carboxy-5-[4,5-dicarboxy-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzoyl]oxycarbonyl-2-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phthalic acid is sourced from PubChem (CID 19782929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).