diethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate

C18H24FNO7 — CID 629818

IUPACdiethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(F)c(OC)c(OC)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H24FNO7/c1-6-26-16(22)18(20-11(3)21,17(23)27-7-2)10-12-8-13(19)15(25-5)14(9-12)24-4/h8-9H,6-7,10H2,1-5H3,(H,20,21)
InChIKeyFINQMFWFUDVYGB-UHFFFAOYSA-N
MW385.39 g/mol
LogP1.39
Rot. Bonds9

About diethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate

diethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate (PubChem CID 629818) has the molecular formula C18H24FNO7 and a molecular weight of 385.39 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate
PubChem CID629818
Molecular FormulaC18H24FNO7
Molecular Weight385.39 g/mol
Exact Mass385.15
IUPAC Namediethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(F)c(OC)c(OC)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H24FNO7/c1-6-26-16(22)18(20-11(3)21,17(23)27-7-2)10-12-8-13(19)15(25-5)14(9-12)24-4/h8-9H,6-7,10H2,1-5H3,(H,20,21)
InChIKeyFINQMFWFUDVYGB-UHFFFAOYSA-N
XLogP1.39
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate (CID 629818) is diethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate is CCOC(=O)C(Cc1cc(F)c(OC)c(OC)c1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate?
The InChIKey is FINQMFWFUDVYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO7/c1-6-26-16(22)18(20-11(3)21,17(23)27-7-2)10-12-8-13(19)15(25-5)14(9-12)24-4/h8-9H,6-7,10H2,1-5H3,(H,20,21).
What are the key properties of diethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate?
diethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate has a molecular weight of 385.39 g/mol, XLogP of 1.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(3-fluoro-4,5-dimethoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 629818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).