ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate

C18H20FNO6 — CID 10594988

IUPACethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)CC1(C)c2ccc(F)cc2C(=O)C1NC(=O)C(=O)OCC
InChIInChI=1S/C18H20FNO6/c1-4-25-13(21)9-18(3)12-7-6-10(19)8-11(12)14(22)15(18)20-16(23)17(24)26-5-2/h6-8,15H,4-5,9H2,1-3H3,(H,20,23)
InChIKeyCHLLDMMCVMDMSR-UHFFFAOYSA-N
MW365.36 g/mol
LogP1.28
Rot. Bonds5

About ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate

ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate (PubChem CID 10594988) has the molecular formula C18H20FNO6 and a molecular weight of 365.36 g/mol. Its IUPAC name is ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate
PubChem CID10594988
Molecular FormulaC18H20FNO6
Molecular Weight365.36 g/mol
Exact Mass365.13
IUPAC Nameethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)CC1(C)c2ccc(F)cc2C(=O)C1NC(=O)C(=O)OCC
InChIInChI=1S/C18H20FNO6/c1-4-25-13(21)9-18(3)12-7-6-10(19)8-11(12)14(22)15(18)20-16(23)17(24)26-5-2/h6-8,15H,4-5,9H2,1-3H3,(H,20,23)
InChIKeyCHLLDMMCVMDMSR-UHFFFAOYSA-N
XLogP1.28
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate (CID 10594988) is ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate is CCOC(=O)CC1(C)c2ccc(F)cc2C(=O)C1NC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate?
The InChIKey is CHLLDMMCVMDMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO6/c1-4-25-13(21)9-18(3)12-7-6-10(19)8-11(12)14(22)15(18)20-16(23)17(24)26-5-2/h6-8,15H,4-5,9H2,1-3H3,(H,20,23).
What are the key properties of ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate?
ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate has a molecular weight of 365.36 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-5-fluoro-1-methyl-3-oxo-2H-inden-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 10594988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).