ethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate

C31H22F10N2O8 — CID 170311827

IUPACethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)ncc1Oc1ccc(F)c(F)c1OC.COC(=O)c1cc(C(F)(F)F)ncc1Oc1ccc(F)c(F)c1OC
InChIInChI=1S/C16H12F5NO4.C15H10F5NO4/c1-3-25-15(23)8-6-12(16(19,20)21)22-7-11(8)26-10-5-4-9(17)13(18)14(10)24-2;1-23-13-9(4-3-8(16)12(13)17)25-10-6-21-11(15(18,19)20)5-7(10)14(22)24-2/h4-7H,3H2,1-2H3;3-6H,1-2H3
InChIKeyMGOSKXKZHRAQCK-UHFFFAOYSA-N
MW740.50 g/mol
LogP8.32
Rot. Bonds9

About ethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate

ethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 170311827) has the molecular formula C31H22F10N2O8 and a molecular weight of 740.50 g/mol. Its IUPAC name is ethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID170311827
Molecular FormulaC31H22F10N2O8
Molecular Weight740.50 g/mol
Exact Mass740.12
IUPAC Nameethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)ncc1Oc1ccc(F)c(F)c1OC.COC(=O)c1cc(C(F)(F)F)ncc1Oc1ccc(F)c(F)c1OC
InChIInChI=1S/C16H12F5NO4.C15H10F5NO4/c1-3-25-15(23)8-6-12(16(19,20)21)22-7-11(8)26-10-5-4-9(17)13(18)14(10)24-2;1-23-13-9(4-3-8(16)12(13)17)25-10-6-21-11(15(18,19)20)5-7(10)14(22)24-2/h4-7H,3H2,1-2H3;3-6H,1-2H3
InChIKeyMGOSKXKZHRAQCK-UHFFFAOYSA-N
XLogP8.32
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.50
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate (CID 170311827) is ethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate is CCOC(=O)c1cc(C(F)(F)F)ncc1Oc1ccc(F)c(F)c1OC.COC(=O)c1cc(C(F)(F)F)ncc1Oc1ccc(F)c(F)c1OC.
What is the InChIKey of ethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is MGOSKXKZHRAQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5NO4.C15H10F5NO4/c1-3-25-15(23)8-6-12(16(19,20)21)22-7-11(8)26-10-5-4-9(17)13(18)14(10)24-2;1-23-13-9(4-3-8(16)12(13)17)25-10-6-21-11(15(18,19)20)5-7(10)14(22)24-2/h4-7H,3H2,1-2H3;3-6H,1-2H3.
What are the key properties of ethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate?
ethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 740.50 g/mol, XLogP of 8.32, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-(3,4-difluoro-2-methoxyphenoxy)-2-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 170311827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).