4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid

C17H10F6O4 — CID 52942495

IUPAC4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H10F6O4/c18-16(19,20)12-5-11(6-13(7-12)17(21,22)23)15(26)27-8-9-1-3-10(4-2-9)14(24)25/h1-7H,8H2,(H,24,25)
InChIKeyWETSKVFLBSVMQA-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.78
Rot. Bonds4

About 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid

4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid (PubChem CID 52942495) has the molecular formula C17H10F6O4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid
PubChem CID52942495
Molecular FormulaC17H10F6O4
Molecular Weight392.25 g/mol
Exact Mass392.05
IUPAC Name4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H10F6O4/c18-16(19,20)12-5-11(6-13(7-12)17(21,22)23)15(26)27-8-9-1-3-10(4-2-9)14(24)25/h1-7H,8H2,(H,24,25)
InChIKeyWETSKVFLBSVMQA-UHFFFAOYSA-N
XLogP4.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid (CID 52942495) is 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid is O=C(O)c1ccc(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid?
The InChIKey is WETSKVFLBSVMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6O4/c18-16(19,20)12-5-11(6-13(7-12)17(21,22)23)15(26)27-8-9-1-3-10(4-2-9)14(24)25/h1-7H,8H2,(H,24,25).
What are the key properties of 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid?
4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid has a molecular weight of 392.25 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)benzoyl]oxymethyl]benzoic acid is sourced from PubChem (CID 52942495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).