methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate

C22H15F3N2O4 — CID 175522713

IUPACmethyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate
SMILESCOC(=O)Cc1cc(F)c(Oc2cccc(OCc3ccc(C#N)cc3F)n2)cc1F
InChIInChI=1S/C22H15F3N2O4/c1-29-22(28)9-15-8-18(25)19(10-17(15)24)31-21-4-2-3-20(27-21)30-12-14-6-5-13(11-26)7-16(14)23/h2-8,10H,9,12H2,1H3
InChIKeyKGENEWJHPZUHAT-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.46
Rot. Bonds7

About methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate

methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate (PubChem CID 175522713) has the molecular formula C22H15F3N2O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate
PubChem CID175522713
Molecular FormulaC22H15F3N2O4
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Namemethyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate
SMILESCOC(=O)Cc1cc(F)c(Oc2cccc(OCc3ccc(C#N)cc3F)n2)cc1F
InChIInChI=1S/C22H15F3N2O4/c1-29-22(28)9-15-8-18(25)19(10-17(15)24)31-21-4-2-3-20(27-21)30-12-14-6-5-13(11-26)7-16(14)23/h2-8,10H,9,12H2,1H3
InChIKeyKGENEWJHPZUHAT-UHFFFAOYSA-N
XLogP4.46
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate?
The IUPAC name of methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate (CID 175522713) is methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate is COC(=O)Cc1cc(F)c(Oc2cccc(OCc3ccc(C#N)cc3F)n2)cc1F.
What is the InChIKey of methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate?
The InChIKey is KGENEWJHPZUHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4/c1-29-22(28)9-15-8-18(25)19(10-17(15)24)31-21-4-2-3-20(27-21)30-12-14-6-5-13(11-26)7-16(14)23/h2-8,10H,9,12H2,1H3.
What are the key properties of methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate?
methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate has a molecular weight of 428.37 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate is sourced from PubChem (CID 175522713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).