methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate

C28H22F4N2O6 — CID 21262785

IUPACmethyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1
InChIInChI=1S/C28H22F4N2O6/c1-37-26(35)18-2-6-21(7-3-18)38-25-9-5-20(16-33-25)22(14-17-10-12-34(36)13-11-17)19-4-8-23(39-27(29)30)24(15-19)40-28(31)32/h2-13,15-16,22,27-28H,14H2,1H3
InChIKeyZNBLSQIFWICAHX-UHFFFAOYSA-N
MW558.48 g/mol
LogP5.87
Rot. Bonds11

About methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate

methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate (PubChem CID 21262785) has the molecular formula C28H22F4N2O6 and a molecular weight of 558.48 g/mol. Its IUPAC name is methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate
PubChem CID21262785
Molecular FormulaC28H22F4N2O6
Molecular Weight558.48 g/mol
Exact Mass558.14
IUPAC Namemethyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OC(F)F)c3)cn2)cc1
InChIInChI=1S/C28H22F4N2O6/c1-37-26(35)18-2-6-21(7-3-18)38-25-9-5-20(16-33-25)22(14-17-10-12-34(36)13-11-17)19-4-8-23(39-27(29)30)24(15-19)40-28(31)32/h2-13,15-16,22,27-28H,14H2,1H3
InChIKeyZNBLSQIFWICAHX-UHFFFAOYSA-N
XLogP5.87
TPSA93.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate?
The IUPAC name of methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate (CID 21262785) is methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate?
The canonical SMILES for methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate is COC(=O)c1ccc(Oc2ccc(C(Cc3cc[n+]([O-])cc3)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-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate?
The InChIKey is ZNBLSQIFWICAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N2O6/c1-37-26(35)18-2-6-21(7-3-18)38-25-9-5-20(16-33-25)22(14-17-10-12-34(36)13-11-17)19-4-8-23(39-27(29)30)24(15-19)40-28(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-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate?
methyl 4-[[5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate has a molecular weight of 558.48 g/mol, XLogP of 5.87, 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-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 21262785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).