[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate

C23H17F2NO4 — CID 8737744

IUPAC[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESC[C@H](OC(=O)Cc1coc2ccc3ccccc3c12)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C23H17F2NO4/c1-13(23(28)26-22-17(24)7-4-8-18(22)25)30-20(27)11-15-12-29-19-10-9-14-5-2-3-6-16(14)21(15)19/h2-10,12-13H,11H2,1H3,(H,26,28)/t13-/m0/s1
InChIKeyBBYKJYSYCPLIPP-ZDUSSCGKSA-N
MW409.39 g/mol
LogP4.98
Rot. Bonds5

About [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate

[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate (PubChem CID 8737744) has the molecular formula C23H17F2NO4 and a molecular weight of 409.39 g/mol. Its IUPAC name is [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate.

Molecular Properties

Compound Name[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
PubChem CID8737744
Molecular FormulaC23H17F2NO4
Molecular Weight409.39 g/mol
Exact Mass409.11
IUPAC Name[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESC[C@H](OC(=O)Cc1coc2ccc3ccccc3c12)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C23H17F2NO4/c1-13(23(28)26-22-17(24)7-4-8-18(22)25)30-20(27)11-15-12-29-19-10-9-14-5-2-3-6-16(14)21(15)19/h2-10,12-13H,11H2,1H3,(H,26,28)/t13-/m0/s1
InChIKeyBBYKJYSYCPLIPP-ZDUSSCGKSA-N
XLogP4.98
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 55420637
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737741
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737731
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901535
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737752
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525625
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901784
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525628
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737771
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901769
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958308
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 46645081

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
The IUPAC name of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate (CID 8737744) is [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate.
What is the SMILES notation for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
The canonical SMILES for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate is C[C@H](OC(=O)Cc1coc2ccc3ccccc3c12)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
The InChIKey is BBYKJYSYCPLIPP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H17F2NO4/c1-13(23(28)26-22-17(24)7-4-8-18(22)25)30-20(27)11-15-12-29-19-10-9-14-5-2-3-6-16(14)21(15)19/h2-10,12-13H,11H2,1H3,(H,26,28)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate has a molecular weight of 409.39 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate is sourced from PubChem (CID 8737744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).