ethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate

C21H17F2NO4 — CID 57108618

IUPACethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2nc(Oc3ccccc3)c(F)c(C)c2F)c1
InChIInChI=1S/C21H17F2NO4/c1-3-26-21(25)14-8-7-11-16(12-14)28-20-18(23)13(2)17(22)19(24-20)27-15-9-5-4-6-10-15/h4-12H,3H2,1-2H3
InChIKeyCHKVOKRAEWWGQR-UHFFFAOYSA-N
MW385.37 g/mol
LogP5.43
Rot. Bonds6

About ethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate

ethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate (PubChem CID 57108618) has the molecular formula C21H17F2NO4 and a molecular weight of 385.37 g/mol. Its IUPAC name is ethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate
PubChem CID57108618
Molecular FormulaC21H17F2NO4
Molecular Weight385.37 g/mol
Exact Mass385.11
IUPAC Nameethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2nc(Oc3ccccc3)c(F)c(C)c2F)c1
InChIInChI=1S/C21H17F2NO4/c1-3-26-21(25)14-8-7-11-16(12-14)28-20-18(23)13(2)17(22)19(24-20)27-15-9-5-4-6-10-15/h4-12H,3H2,1-2H3
InChIKeyCHKVOKRAEWWGQR-UHFFFAOYSA-N
XLogP5.43
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.37
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate?
The IUPAC name of ethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate (CID 57108618) is ethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate.
What is the SMILES notation for ethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate?
The canonical SMILES for ethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate is CCOC(=O)c1cccc(Oc2nc(Oc3ccccc3)c(F)c(C)c2F)c1.
What is the InChIKey of ethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate?
The InChIKey is CHKVOKRAEWWGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO4/c1-3-26-21(25)14-8-7-11-16(12-14)28-20-18(23)13(2)17(22)19(24-20)27-15-9-5-4-6-10-15/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate?
ethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate has a molecular weight of 385.37 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,5-difluoro-4-methyl-6-phenoxy-2-pyridinyl)oxy]benzoate is sourced from PubChem (CID 57108618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).