(4-phenylphenyl) 4-(trifluoromethoxy)benzoate

C20H13F3O3 — CID 7926515

IUPAC(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H13F3O3/c21-20(22,23)26-18-12-8-16(9-13-18)19(24)25-17-10-6-15(7-11-17)14-4-2-1-3-5-14/h1-13H
InChIKeyCOUMVUBHLBGLLF-UHFFFAOYSA-N
MW358.32 g/mol
LogP5.47
Rot. Bonds4

About (4-phenylphenyl) 4-(trifluoromethoxy)benzoate

(4-phenylphenyl) 4-(trifluoromethoxy)benzoate (PubChem CID 7926515) has the molecular formula C20H13F3O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is (4-phenylphenyl) 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
PubChem CID7926515
Molecular FormulaC20H13F3O3
Molecular Weight358.32 g/mol
Exact Mass358.08
IUPAC Name(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H13F3O3/c21-20(22,23)26-18-12-8-16(9-13-18)19(24)25-17-10-6-15(7-11-17)14-4-2-1-3-5-14/h1-13H
InChIKeyCOUMVUBHLBGLLF-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.32
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl) 4-(2-methylbutan-2-yloxy)benzoate
CID 145451128
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate
CID 100930737
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
1-(4-phenylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 4693388
4-[[4-[4-(4-hydroxyphenyl)phenoxy]carbonylphenyl]-diphenylsilyl]benzoic acid
CID 101414949

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 4-(trifluoromethoxy)benzoate?
The IUPAC name of (4-phenylphenyl) 4-(trifluoromethoxy)benzoate (CID 7926515) is (4-phenylphenyl) 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for (4-phenylphenyl) 4-(trifluoromethoxy)benzoate?
The canonical SMILES for (4-phenylphenyl) 4-(trifluoromethoxy)benzoate is O=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (4-phenylphenyl) 4-(trifluoromethoxy)benzoate?
The InChIKey is COUMVUBHLBGLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O3/c21-20(22,23)26-18-12-8-16(9-13-18)19(24)25-17-10-6-15(7-11-17)14-4-2-1-3-5-14/h1-13H.
What are the key properties of (4-phenylphenyl) 4-(trifluoromethoxy)benzoate?
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate has a molecular weight of 358.32 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 7926515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).