propan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate

C17H14ClF4NO3 — CID 15457069

IUPACpropan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate
SMILESCC(C)OC(=O)c1cc(-c2ccc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H14ClF4NO3/c1-8(2)26-16(25)11-6-10(13(19)7-12(11)18)9-4-5-14(17(20,21)22)23(3)15(9)24/h4-8H,1-3H3
InChIKeyBFHJUNHEBYIFHF-UHFFFAOYSA-N
MW391.75 g/mol
LogP4.43
Rot. Bonds3

About propan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate

propan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate (PubChem CID 15457069) has the molecular formula C17H14ClF4NO3 and a molecular weight of 391.75 g/mol. Its IUPAC name is propan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate
PubChem CID15457069
Molecular FormulaC17H14ClF4NO3
Molecular Weight391.75 g/mol
Exact Mass391.06
IUPAC Namepropan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate
SMILESCC(C)OC(=O)c1cc(-c2ccc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C17H14ClF4NO3/c1-8(2)26-16(25)11-6-10(13(19)7-12(11)18)9-4-5-14(17(20,21)22)23(3)15(9)24/h4-8H,1-3H3
InChIKeyBFHJUNHEBYIFHF-UHFFFAOYSA-N
XLogP4.43
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.75
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate?
The IUPAC name of propan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate (CID 15457069) is propan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate?
The canonical SMILES for propan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate is CC(C)OC(=O)c1cc(-c2ccc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate?
The InChIKey is BFHJUNHEBYIFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF4NO3/c1-8(2)26-16(25)11-6-10(13(19)7-12(11)18)9-4-5-14(17(20,21)22)23(3)15(9)24/h4-8H,1-3H3.
What are the key properties of propan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate?
propan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate has a molecular weight of 391.75 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-4-fluoro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 15457069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).