[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

C23H17F2NO4 — CID 8639379

IUPAC[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)oc2c1ccc1ccccc12
InChIInChI=1S/C23H17F2NO4/c1-12-15-11-10-14-6-3-4-7-16(14)21(15)30-20(12)23(28)29-13(2)22(27)26-19-17(24)8-5-9-18(19)25/h3-11,13H,1-2H3,(H,26,27)/t13-/m1/s1
InChIKeyNDWXCIZYHNVYHX-CYBMUJFWSA-N
MW409.39 g/mol
LogP5.36
Rot. Bonds4

About [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (PubChem CID 8639379) has the molecular formula C23H17F2NO4 and a molecular weight of 409.39 g/mol. Its IUPAC name is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
PubChem CID8639379
Molecular FormulaC23H17F2NO4
Molecular Weight409.39 g/mol
Exact Mass409.11
IUPAC Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)oc2c1ccc1ccccc12
InChIInChI=1S/C23H17F2NO4/c1-12-15-11-10-14-6-3-4-7-16(14)21(15)30-20(12)23(28)29-13(2)22(27)26-19-17(24)8-5-9-18(19)25/h3-11,13H,1-2H3,(H,26,27)/t13-/m1/s1
InChIKeyNDWXCIZYHNVYHX-CYBMUJFWSA-N
XLogP5.36
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.39
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8848939
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8639358
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950692
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951065
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736736
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951005
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8639296
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951242
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18091742
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292203
[(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766477
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951129

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (CID 8639379) is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate is Cc1c(C(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)oc2c1ccc1ccccc12.
What is the InChIKey of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The InChIKey is NDWXCIZYHNVYHX-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H17F2NO4/c1-12-15-11-10-14-6-3-4-7-16(14)21(15)30-20(12)23(28)29-13(2)22(27)26-19-17(24)8-5-9-18(19)25/h3-11,13H,1-2H3,(H,26,27)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate is sourced from PubChem (CID 8639379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).