ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate

C21H19F2NO7 — CID 91557199

IUPACethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccc(OCc2ccc(F)c(C(=O)C(=O)OCC)c2F)cn1
InChIInChI=1S/C21H19F2NO7/c1-3-29-20(27)16(25)9-13-6-7-14(10-24-13)31-11-12-5-8-15(22)17(18(12)23)19(26)21(28)30-4-2/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyWMGLGLNOKBPWEG-UHFFFAOYSA-N
MW435.38 g/mol
LogP2.36
Rot. Bonds10

About ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate

ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate (PubChem CID 91557199) has the molecular formula C21H19F2NO7 and a molecular weight of 435.38 g/mol. Its IUPAC name is ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate
PubChem CID91557199
Molecular FormulaC21H19F2NO7
Molecular Weight435.38 g/mol
Exact Mass435.11
IUPAC Nameethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccc(OCc2ccc(F)c(C(=O)C(=O)OCC)c2F)cn1
InChIInChI=1S/C21H19F2NO7/c1-3-29-20(27)16(25)9-13-6-7-14(10-24-13)31-11-12-5-8-15(22)17(18(12)23)19(26)21(28)30-4-2/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyWMGLGLNOKBPWEG-UHFFFAOYSA-N
XLogP2.36
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate with MolForge

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Related Compounds

(Z)-3-[5-[(2,4-difluoro-3-oxalophenyl)methoxy]-2-pyridinyl]-2-hydroxyprop-2-enoic acid
CID 135511138
ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate
CID 91377255
ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate
CID 117374756
ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate
CID 90719592
[5-[(2-fluoro-3-nitrophenyl)methoxy]-2-pyridinyl]methanamine
CID 107348052
ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate
CID 117494256
ethyl 4-[5-[[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]methoxy]-2-pyridinyl]butanoate
CID 118326568
ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate
CID 18370505
ethyl 2-(2-bromo-6-fluorophenyl)-2-oxoacetate
CID 74889471
ethyl 3-(bromomethyl)-2,6-difluorobenzoate
CID 171016702
1-[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]propan-2-amine
CID 114857523
ethyl 2-oxo-2-(2,3,5-trifluoro-6-methoxyphenyl)acetate
CID 117409582

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate?
The IUPAC name of ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate (CID 91557199) is ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate.
What is the SMILES notation for ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate?
The canonical SMILES for ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate is CCOC(=O)C(=O)Cc1ccc(OCc2ccc(F)c(C(=O)C(=O)OCC)c2F)cn1.
What is the InChIKey of ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate?
The InChIKey is WMGLGLNOKBPWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO7/c1-3-29-20(27)16(25)9-13-6-7-14(10-24-13)31-11-12-5-8-15(22)17(18(12)23)19(26)21(28)30-4-2/h5-8,10H,3-4,9,11H2,1-2H3.
What are the key properties of ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate?
ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate has a molecular weight of 435.38 g/mol, XLogP of 2.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[[3-(2-ethoxy-2-oxoacetyl)-2,4-difluorophenyl]methoxy]-2-pyridinyl]-2-oxopropanoate is sourced from PubChem (CID 91557199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).