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

C23H14F6O5 — CID 14832330

IUPAC4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(c3ccc(C(=O)O)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H14F6O5/c24-22(25,26)21(23(27,28)29,15-5-1-13(2-6-15)19(30)31)16-7-11-18(12-8-16)34-17-9-3-14(4-10-17)20(32)33/h1-12H,(H,30,31)(H,32,33)
InChIKeyMWQVBWZPJFFBHW-UHFFFAOYSA-N
MW484.35 g/mol
LogP6.29
Rot. Bonds6

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

4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (PubChem CID 14832330) has the molecular formula C23H14F6O5 and a molecular weight of 484.35 g/mol. Its IUPAC name is 4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
PubChem CID14832330
Molecular FormulaC23H14F6O5
Molecular Weight484.35 g/mol
Exact Mass484.07
IUPAC Name4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(c3ccc(C(=O)O)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H14F6O5/c24-22(25,26)21(23(27,28)29,15-5-1-13(2-6-15)19(30)31)16-7-11-18(12-8-16)34-17-9-3-14(4-10-17)20(32)33/h1-12H,(H,30,31)(H,32,33)
InChIKeyMWQVBWZPJFFBHW-UHFFFAOYSA-N
XLogP6.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.35
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The IUPAC name of 4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (CID 14832330) is 4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.
What is the SMILES notation for 4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The canonical SMILES for 4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is O=C(O)c1ccc(Oc2ccc(C(c3ccc(C(=O)O)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
The InChIKey is MWQVBWZPJFFBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6O5/c24-22(25,26)21(23(27,28)29,15-5-1-13(2-6-15)19(30)31)16-7-11-18(12-8-16)34-17-9-3-14(4-10-17)20(32)33/h1-12H,(H,30,31)(H,32,33).
What are the key properties of 4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?
4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid has a molecular weight of 484.35 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is sourced from PubChem (CID 14832330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).