(4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C21H14F3NO4 — CID 27873697

IUPAC(4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C21H14F3NO4/c1-13(26)14-2-7-18(8-3-14)29-20(27)15-4-9-17(10-5-15)28-19-11-6-16(12-25-19)21(22,23)24/h2-12H,1H3
InChIKeyXGXDBYJFOWMIOQ-UHFFFAOYSA-N
MW401.34 g/mol
LogP5.31
Rot. Bonds5

About (4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

(4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 27873697) has the molecular formula C21H14F3NO4 and a molecular weight of 401.34 g/mol. Its IUPAC name is (4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID27873697
Molecular FormulaC21H14F3NO4
Molecular Weight401.34 g/mol
Exact Mass401.09
IUPAC Name(4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc1
InChIInChI=1S/C21H14F3NO4/c1-13(26)14-2-7-18(8-3-14)29-20(27)15-4-9-17(10-5-15)28-19-11-6-16(12-25-19)21(22,23)24/h2-12H,1H3
InChIKeyXGXDBYJFOWMIOQ-UHFFFAOYSA-N
XLogP5.31
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
N-(2-methylpropyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24537188
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24531729
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828
pyrrolidin-1-yl-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 78824899
2-imino-4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethylideneamino]pentan-3-one
CID 123502475
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
methyl 3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
CID 27006966
N-hydroxy-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 135313676
1-[4-[(5-amino-2-pyridinyl)oxy]phenyl]ethanone
CID 18673928
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 17499127

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of (4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 27873697) is (4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for (4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for (4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is CC(=O)c1ccc(OC(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc1.
What is the InChIKey of (4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is XGXDBYJFOWMIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO4/c1-13(26)14-2-7-18(8-3-14)29-20(27)15-4-9-17(10-5-15)28-19-11-6-16(12-25-19)21(22,23)24/h2-12H,1H3.
What are the key properties of (4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
(4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 401.34 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 27873697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).