4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid

C29H18F6O6 — CID 22467828

IUPAC4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H18F6O6/c30-28(31,32)27(29(33,34)35,19-5-13-23(14-6-19)40-21-9-1-17(2-10-21)25(36)37)20-7-15-24(16-8-20)41-22-11-3-18(4-12-22)26(38)39/h1-16H,(H,36,37)(H,38,39)
InChIKeyKCFPZAMGTQIKQB-UHFFFAOYSA-N
MW576.45 g/mol
LogP8.08
Rot. Bonds8

About 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid

4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid (PubChem CID 22467828) has the molecular formula C29H18F6O6 and a molecular weight of 576.45 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid
PubChem CID22467828
Molecular FormulaC29H18F6O6
Molecular Weight576.45 g/mol
Exact Mass576.10
IUPAC Name4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H18F6O6/c30-28(31,32)27(29(33,34)35,19-5-13-23(14-6-19)40-21-9-1-17(2-10-21)25(36)37)20-7-15-24(16-8-20)41-22-11-3-18(4-12-22)26(38)39/h1-16H,(H,36,37)(H,38,39)
InChIKeyKCFPZAMGTQIKQB-UHFFFAOYSA-N
XLogP8.08
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.45
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid?
The IUPAC name of 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid (CID 22467828) is 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid?
The canonical SMILES for 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid?
The InChIKey is KCFPZAMGTQIKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6O6/c30-28(31,32)27(29(33,34)35,19-5-13-23(14-6-19)40-21-9-1-17(2-10-21)25(36)37)20-7-15-24(16-8-20)41-22-11-3-18(4-12-22)26(38)39/h1-16H,(H,36,37)(H,38,39).
What are the key properties of 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid?
4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid has a molecular weight of 576.45 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 22467828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).