ethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate

C13H16FNO4 — CID 117426168

IUPACethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(CN(C)C)cc(F)c1O
InChIInChI=1S/C13H16FNO4/c1-4-19-13(18)12(17)9-5-8(7-15(2)3)6-10(14)11(9)16/h5-6,16H,4,7H2,1-3H3
InChIKeyGSASCCJXXKCDDR-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.34
Rot. Bonds5

About ethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate

ethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate (PubChem CID 117426168) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is ethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate
PubChem CID117426168
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Nameethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(CN(C)C)cc(F)c1O
InChIInChI=1S/C13H16FNO4/c1-4-19-13(18)12(17)9-5-8(7-15(2)3)6-10(14)11(9)16/h5-6,16H,4,7H2,1-3H3
InChIKeyGSASCCJXXKCDDR-UHFFFAOYSA-N
XLogP1.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate (CID 117426168) is ethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(CN(C)C)cc(F)c1O.
What is the InChIKey of ethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate?
The InChIKey is GSASCCJXXKCDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-4-19-13(18)12(17)9-5-8(7-15(2)3)6-10(14)11(9)16/h5-6,16H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate?
ethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate has a molecular weight of 269.27 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(dimethylamino)methyl]-3-fluoro-2-hydroxyphenyl]-2-oxoacetate is sourced from PubChem (CID 117426168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).