ethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate

C23H19BrF3NO5 — CID 21035357

IUPACethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(F)ccc1COc1cc(C)n(-c2c(F)cccc2F)c(=O)c1Br
InChIInChI=1S/C23H19BrF3NO5/c1-3-31-20(29)12-33-18-10-15(25)8-7-14(18)11-32-19-9-13(2)28(23(30)21(19)24)22-16(26)5-4-6-17(22)27/h4-10H,3,11-12H2,1-2H3
InChIKeyDFLURDKEMCIIKT-UHFFFAOYSA-N
MW526.31 g/mol
LogP4.85
Rot. Bonds8

About ethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate

ethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate (PubChem CID 21035357) has the molecular formula C23H19BrF3NO5 and a molecular weight of 526.31 g/mol. Its IUPAC name is ethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate
PubChem CID21035357
Molecular FormulaC23H19BrF3NO5
Molecular Weight526.31 g/mol
Exact Mass525.04
IUPAC Nameethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(F)ccc1COc1cc(C)n(-c2c(F)cccc2F)c(=O)c1Br
InChIInChI=1S/C23H19BrF3NO5/c1-3-31-20(29)12-33-18-10-15(25)8-7-14(18)11-32-19-9-13(2)28(23(30)21(19)24)22-16(26)5-4-6-17(22)27/h4-10H,3,11-12H2,1-2H3
InChIKeyDFLURDKEMCIIKT-UHFFFAOYSA-N
XLogP4.85
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.31
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate?
The IUPAC name of ethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate (CID 21035357) is ethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate is CCOC(=O)COc1cc(F)ccc1COc1cc(C)n(-c2c(F)cccc2F)c(=O)c1Br.
What is the InChIKey of ethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate?
The InChIKey is DFLURDKEMCIIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3NO5/c1-3-31-20(29)12-33-18-10-15(25)8-7-14(18)11-32-19-9-13(2)28(23(30)21(19)24)22-16(26)5-4-6-17(22)27/h4-10H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate?
ethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate has a molecular weight of 526.31 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-bromo-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenoxy]acetate is sourced from PubChem (CID 21035357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).