(4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

C16H12F3NO4 — CID 31884761

IUPAC(4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(C(F)(F)F)nc2C)cc1
InChIInChI=1S/C16H12F3NO4/c1-9-12(7-8-13(20-9)16(17,18)19)15(22)24-11-5-3-10(4-6-11)14(21)23-2/h3-8H,1-2H3
InChIKeyWIWONDLMCSJQGF-UHFFFAOYSA-N
MW339.27 g/mol
LogP3.41
Rot. Bonds3

About (4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

(4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 31884761) has the molecular formula C16H12F3NO4 and a molecular weight of 339.27 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID31884761
Molecular FormulaC16H12F3NO4
Molecular Weight339.27 g/mol
Exact Mass339.07
IUPAC Name(4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(C(F)(F)F)nc2C)cc1
InChIInChI=1S/C16H12F3NO4/c1-9-12(7-8-13(20-9)16(17,18)19)15(22)24-11-5-3-10(4-6-11)14(21)23-2/h3-8H,1-2H3
InChIKeyWIWONDLMCSJQGF-UHFFFAOYSA-N
XLogP3.41
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate (CID 31884761) is (4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1ccc(OC(=O)c2ccc(C(F)(F)F)nc2C)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is WIWONDLMCSJQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4/c1-9-12(7-8-13(20-9)16(17,18)19)15(22)24-11-5-3-10(4-6-11)14(21)23-2/h3-8H,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
(4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 339.27 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 31884761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).