4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid

C23H14F6O4 — CID 11576377

IUPAC4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(OCc3cc(C(F)(F)F)ccc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H14F6O4/c24-22(25,26)17-7-10-19(23(27,28)29)16(11-17)12-33-18-8-5-14(6-9-18)20(30)13-1-3-15(4-2-13)21(31)32/h1-11H,12H2,(H,31,32)
InChIKeyJISJZWXKAKZZER-UHFFFAOYSA-N
MW468.35 g/mol
LogP6.23
Rot. Bonds6

About 4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid

4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid (PubChem CID 11576377) has the molecular formula C23H14F6O4 and a molecular weight of 468.35 g/mol. Its IUPAC name is 4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid
PubChem CID11576377
Molecular FormulaC23H14F6O4
Molecular Weight468.35 g/mol
Exact Mass468.08
IUPAC Name4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(OCc3cc(C(F)(F)F)ccc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H14F6O4/c24-22(25,26)17-7-10-19(23(27,28)29)16(11-17)12-33-18-8-5-14(6-9-18)20(30)13-1-3-15(4-2-13)21(31)32/h1-11H,12H2,(H,31,32)
InChIKeyJISJZWXKAKZZER-UHFFFAOYSA-N
XLogP6.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid?
The IUPAC name of 4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid (CID 11576377) is 4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid.
What is the SMILES notation for 4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid?
The canonical SMILES for 4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid is O=C(O)c1ccc(C(=O)c2ccc(OCc3cc(C(F)(F)F)ccc3C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid?
The InChIKey is JISJZWXKAKZZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6O4/c24-22(25,26)17-7-10-19(23(27,28)29)16(11-17)12-33-18-8-5-14(6-9-18)20(30)13-1-3-15(4-2-13)21(31)32/h1-11H,12H2,(H,31,32).
What are the key properties of 4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid?
4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid has a molecular weight of 468.35 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2,5-bis(trifluoromethyl)phenyl]methoxy]benzoyl]benzoic acid is sourced from PubChem (CID 11576377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).