[2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

C13H11ClFNO4 — CID 90080890

IUPAC[2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(N)OC(C)(c2cc(F)ccc2Cl)C1=O
InChIInChI=1S/C13H11ClFNO4/c1-6(17)19-10-11(18)13(2,20-12(10)16)8-5-7(15)3-4-9(8)14/h3-5H,16H2,1-2H3
InChIKeyDKHJMFILTVWGBB-UHFFFAOYSA-N
MW299.69 g/mol
LogP1.98
Rot. Bonds2

About [2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

[2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 90080890) has the molecular formula C13H11ClFNO4 and a molecular weight of 299.69 g/mol. Its IUPAC name is [2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID90080890
Molecular FormulaC13H11ClFNO4
Molecular Weight299.69 g/mol
Exact Mass299.04
IUPAC Name[2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(N)OC(C)(c2cc(F)ccc2Cl)C1=O
InChIInChI=1S/C13H11ClFNO4/c1-6(17)19-10-11(18)13(2,20-12(10)16)8-5-7(15)3-4-9(8)14/h3-5H,16H2,1-2H3
InChIKeyDKHJMFILTVWGBB-UHFFFAOYSA-N
XLogP1.98
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.69
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[2-Amino-5-(2-chloro-5-fluorophenyl)-4-oxofuran-3-yl] acetate
CID 90080312
[2-Amino-5-(4-chloro-3-fluorophenyl)-4-oxofuran-3-yl] acetate
CID 90080619
[2-Amino-5-(5-chloro-2-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 90080704
[2-Amino-5-(5-chloro-2-fluorophenyl)-4-oxofuran-3-yl] acetate
CID 90080728
[2-Amino-5-(4-fluorophenyl)-4-oxofuran-3-yl] acetate
CID 90080732
[2-Amino-5-(4-chloro-2-fluorophenyl)-4-oxofuran-3-yl] acetate
CID 90080846
[2-Amino-5-(3,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 90080898
[2-Amino-5-(2-chloro-6-fluorophenyl)-4-oxofuran-3-yl] acetate
CID 90080977
[2-Amino-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 90081009

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (CID 90080890) is [2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is CC(=O)OC1=C(N)OC(C)(c2cc(F)ccc2Cl)C1=O.
What is the InChIKey of [2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is DKHJMFILTVWGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO4/c1-6(17)19-10-11(18)13(2,20-12(10)16)8-5-7(15)3-4-9(8)14/h3-5H,16H2,1-2H3.
What are the key properties of [2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
[2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 299.69 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(2-chloro-5-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 90080890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).