methyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate

C23H17F3N2O4 — CID 67339229

IUPACmethyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C23H17F3N2O4/c1-31-21(29)14-32-17-9-5-8-16(10-17)20-11-19(23(24,25)26)18(12-27)22(30)28(20)13-15-6-3-2-4-7-15/h2-11H,13-14H2,1H3
InChIKeyRRQSZEHDIBTMIE-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.01
Rot. Bonds6

About methyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate

methyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate (PubChem CID 67339229) has the molecular formula C23H17F3N2O4 and a molecular weight of 442.39 g/mol. Its IUPAC name is methyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate
PubChem CID67339229
Molecular FormulaC23H17F3N2O4
Molecular Weight442.39 g/mol
Exact Mass442.11
IUPAC Namemethyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C23H17F3N2O4/c1-31-21(29)14-32-17-9-5-8-16(10-17)20-11-19(23(24,25)26)18(12-27)22(30)28(20)13-15-6-3-2-4-7-15/h2-11H,13-14H2,1H3
InChIKeyRRQSZEHDIBTMIE-UHFFFAOYSA-N
XLogP4.01
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate (CID 67339229) is methyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate is COC(=O)COc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccccc2)c1.
What is the InChIKey of methyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate?
The InChIKey is RRQSZEHDIBTMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O4/c1-31-21(29)14-32-17-9-5-8-16(10-17)20-11-19(23(24,25)26)18(12-27)22(30)28(20)13-15-6-3-2-4-7-15/h2-11H,13-14H2,1H3.
What are the key properties of methyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate?
methyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate has a molecular weight of 442.39 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[1-benzyl-5-cyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]acetate is sourced from PubChem (CID 67339229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).