[5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate

C16H15F2NO6 — CID 140833713

IUPAC[5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCCOC(=O)NC1=C(OC(C)=O)C(=O)C(C)(c2ccc(F)c(F)c2)O1
InChIInChI=1S/C16H15F2NO6/c1-4-23-15(22)19-14-12(24-8(2)20)13(21)16(3,25-14)9-5-6-10(17)11(18)7-9/h5-7H,4H2,1-3H3,(H,19,22)
InChIKeyUUQYVGRBAYONSA-UHFFFAOYSA-N
MW355.29 g/mol
LogP2.26
Rot. Bonds4

About [5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate

[5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140833713) has the molecular formula C16H15F2NO6 and a molecular weight of 355.29 g/mol. Its IUPAC name is [5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID140833713
Molecular FormulaC16H15F2NO6
Molecular Weight355.29 g/mol
Exact Mass355.09
IUPAC Name[5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCCOC(=O)NC1=C(OC(C)=O)C(=O)C(C)(c2ccc(F)c(F)c2)O1
InChIInChI=1S/C16H15F2NO6/c1-4-23-15(22)19-14-12(24-8(2)20)13(21)16(3,25-14)9-5-6-10(17)11(18)7-9/h5-7H,4H2,1-3H3,(H,19,22)
InChIKeyUUQYVGRBAYONSA-UHFFFAOYSA-N
XLogP2.26
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-(2-amino-4-oxo-5-phenylfuran-3-yl)-4-fluorobenzoate
CID 20247691
Methyl 3-(2-amino-4-oxo-5-phenylfuran-3-yl)-5-(trifluoromethyl)benzoate
CID 20247701
Methyl 3-[2-amino-5-(4-fluorophenyl)-4-oxofuran-3-yl]benzoate
CID 20247727
Ethyl 3-(2-amino-4-oxo-5-phenylfuran-3-yl)-5-fluorobenzoate
CID 20247735
4-(3-Fluorophenyl)-5-(methylamino)-2-phenylfuran-3-one
CID 59073346
5-Amino-4-hydroxy-2-(4-fluorophenyl)-furan-3-one
CID 82045475
5-Amino-2-phenyl-4-(2,4,5-trifluoro-3-methylphenyl)furan-3-one
CID 88673717
[2-Amino-5-(2,5-difluorophenyl)-4-oxofuran-3-yl] acetate
CID 90080219
[2-Amino-5-(2-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 90080222
[2-Amino-5-(2,6-difluorophenyl)-4-oxofuran-3-yl] acetate
CID 90080241
5-Amino-4-hydroxy-2-(2,5-difluorophenyl)-furan-3-one
CID 90080274
5-Amino-2-(4-fluorophenyl)-4-hydroxy-2-methylfuran-3-one
CID 90080593

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate (CID 140833713) is [5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate is CCOC(=O)NC1=C(OC(C)=O)C(=O)C(C)(c2ccc(F)c(F)c2)O1.
What is the InChIKey of [5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is UUQYVGRBAYONSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO6/c1-4-23-15(22)19-14-12(24-8(2)20)13(21)16(3,25-14)9-5-6-10(17)11(18)7-9/h5-7H,4H2,1-3H3,(H,19,22).
What are the key properties of [5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate?
[5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 355.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-difluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140833713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).