4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid

C35H16F16O10 — CID 19931483

IUPAC4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c3ccc(Oc4ccc(C(=O)O)c(C(=O)O)c4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C35H16F16O10/c36-29(37,13-1-5-15(6-2-13)60-19-11-9-17(25(52)53)21(27(56)57)23(19)31(40,41)42)33(46,47)35(50,51)34(48,49)30(38,39)14-3-7-16(8-4-14)61-20-12-10-18(26(54)55)22(28(58)59)24(20)32(43,44)45/h1-12H,(H,52,53)(H,54,55)(H,56,57)(H,58,59)
InChIKeyVAUGJMBVFPVGSK-UHFFFAOYSA-N
MW900.47 g/mol
LogP10.89
Rot. Bonds14

About 4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid

4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid (PubChem CID 19931483) has the molecular formula C35H16F16O10 and a molecular weight of 900.47 g/mol. Its IUPAC name is 4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid.

Molecular Properties

Compound Name4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid
PubChem CID19931483
Molecular FormulaC35H16F16O10
Molecular Weight900.47 g/mol
Exact Mass900.05
IUPAC Name4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c3ccc(Oc4ccc(C(=O)O)c(C(=O)O)c4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C35H16F16O10/c36-29(37,13-1-5-15(6-2-13)60-19-11-9-17(25(52)53)21(27(56)57)23(19)31(40,41)42)33(46,47)35(50,51)34(48,49)30(38,39)14-3-7-16(8-4-14)61-20-12-10-18(26(54)55)22(28(58)59)24(20)32(43,44)45/h1-12H,(H,52,53)(H,54,55)(H,56,57)(H,58,59)
InChIKeyVAUGJMBVFPVGSK-UHFFFAOYSA-N
XLogP10.89
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.47
LogP ≤ 510.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid?
The IUPAC name of 4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid (CID 19931483) is 4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid.
What is the SMILES notation for 4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid?
The canonical SMILES for 4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid is O=C(O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c3ccc(Oc4ccc(C(=O)O)c(C(=O)O)c4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid?
The InChIKey is VAUGJMBVFPVGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H16F16O10/c36-29(37,13-1-5-15(6-2-13)60-19-11-9-17(25(52)53)21(27(56)57)23(19)31(40,41)42)33(46,47)35(50,51)34(48,49)30(38,39)14-3-7-16(8-4-14)61-20-12-10-18(26(54)55)22(28(58)59)24(20)32(43,44)45/h1-12H,(H,52,53)(H,54,55)(H,56,57)(H,58,59).
What are the key properties of 4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid?
4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid has a molecular weight of 900.47 g/mol, XLogP of 10.89, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid is sourced from PubChem (CID 19931483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).