3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid

C39H14F24O5 — CID 54234259

IUPAC3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1cc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C39H14F24O5/c40-32(41,42)15-1-14(2-16(3-15)33(43,44)45)28-26(31(64)65)13-27(66-23-7-17(34(46,47)48)4-18(8-23)35(49,50)51)29(67-24-9-19(36(52,53)54)5-20(10-24)37(55,56)57)30(28)68-25-11-21(38(58,59)60)6-22(12-25)39(61,62)63/h1-13H,(H,64,65)
InChIKeyQLKHEPXROZECFP-UHFFFAOYSA-N
MW1018.49 g/mol
LogP16.58
Rot. Bonds8

About 3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid

3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid (PubChem CID 54234259) has the molecular formula C39H14F24O5 and a molecular weight of 1018.49 g/mol. Its IUPAC name is 3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid
PubChem CID54234259
Molecular FormulaC39H14F24O5
Molecular Weight1018.49 g/mol
Exact Mass1018.05
IUPAC Name3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1cc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C39H14F24O5/c40-32(41,42)15-1-14(2-16(3-15)33(43,44)45)28-26(31(64)65)13-27(66-23-7-17(34(46,47)48)4-18(8-23)35(49,50)51)29(67-24-9-19(36(52,53)54)5-20(10-24)37(55,56)57)30(28)68-25-11-21(38(58,59)60)6-22(12-25)39(61,62)63/h1-13H,(H,64,65)
InChIKeyQLKHEPXROZECFP-UHFFFAOYSA-N
XLogP16.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.49
LogP ≤ 516.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic 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 3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid (CID 54234259) is 3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1cc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is QLKHEPXROZECFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H14F24O5/c40-32(41,42)15-1-14(2-16(3-15)33(43,44)45)28-26(31(64)65)13-27(66-23-7-17(34(46,47)48)4-18(8-23)35(49,50)51)29(67-24-9-19(36(52,53)54)5-20(10-24)37(55,56)57)30(28)68-25-11-21(38(58,59)60)6-22(12-25)39(61,62)63/h1-13H,(H,64,65).
What are the key properties of 3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid?
3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 1018.49 g/mol, XLogP of 16.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris[3,5-bis(trifluoromethyl)phenoxy]-2-[3,5-bis(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 54234259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).