methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate

C28H22F4N2O5 — CID 21262791

IUPACmethyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(Cc3ccncc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1
InChIInChI=1S/C28H22F4N2O5/c1-36-26(35)18-2-6-21(7-3-18)37-25-9-5-20(16-34-25)22(14-17-10-12-33-13-11-17)19-4-8-23(38-27(29)30)24(15-19)39-28(31)32/h2-13,15-16,22,27-28H,14H2,1H3
InChIKeyXLMMRZKVWUNMIK-UHFFFAOYSA-N
MW542.49 g/mol
LogP6.63
Rot. Bonds11

About methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate

methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate (PubChem CID 21262791) has the molecular formula C28H22F4N2O5 and a molecular weight of 542.49 g/mol. Its IUPAC name is methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate
PubChem CID21262791
Molecular FormulaC28H22F4N2O5
Molecular Weight542.49 g/mol
Exact Mass542.15
IUPAC Namemethyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(Cc3ccncc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1
InChIInChI=1S/C28H22F4N2O5/c1-36-26(35)18-2-6-21(7-3-18)37-25-9-5-20(16-34-25)22(14-17-10-12-33-13-11-17)19-4-8-23(38-27(29)30)24(15-19)39-28(31)32/h2-13,15-16,22,27-28H,14H2,1H3
InChIKeyXLMMRZKVWUNMIK-UHFFFAOYSA-N
XLogP6.63
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate (CID 21262791) is methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate is COC(=O)c1ccc(Oc2ccc(C(Cc3ccncc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1.
What is the InChIKey of methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate?
The InChIKey is XLMMRZKVWUNMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N2O5/c1-36-26(35)18-2-6-21(7-3-18)37-25-9-5-20(16-34-25)22(14-17-10-12-33-13-11-17)19-4-8-23(38-27(29)30)24(15-19)39-28(31)32/h2-13,15-16,22,27-28H,14H2,1H3.
What are the key properties of methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate?
methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate has a molecular weight of 542.49 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 21262791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).