[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate

C25H21NO5 — CID 7901535

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)Cc2coc3ccc4ccccc4c23)c1
InChIInChI=1S/C25H21NO5/c1-15(27)18-7-5-8-20(12-18)26-25(29)16(2)31-23(28)13-19-14-30-22-11-10-17-6-3-4-9-21(17)24(19)22/h3-12,14,16H,13H2,1-2H3,(H,26,29)/t16-/m0/s1
InChIKeySPOCYWJGGAMNQY-INIZCTEOSA-N
MW415.45 g/mol
LogP4.90
Rot. Bonds6

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate (PubChem CID 7901535) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
PubChem CID7901535
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)Cc2coc3ccc4ccccc4c23)c1
InChIInChI=1S/C25H21NO5/c1-15(27)18-7-5-8-20(12-18)26-25(29)16(2)31-23(28)13-19-14-30-22-11-10-17-6-3-4-9-21(17)24(19)22/h3-12,14,16H,13H2,1-2H3,(H,26,29)/t16-/m0/s1
InChIKeySPOCYWJGGAMNQY-INIZCTEOSA-N
XLogP4.90
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 46790161
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737731
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 55420637
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737744
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525625
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737741
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylacetate
CID 7828500
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 7901784
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8983290
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737752
[(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-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8609563

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate (CID 7901535) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate is CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)Cc2coc3ccc4ccccc4c23)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
The InChIKey is SPOCYWJGGAMNQY-INIZCTEOSA-N. The full InChI is InChI=1S/C25H21NO5/c1-15(27)18-7-5-8-20(12-18)26-25(29)16(2)31-23(28)13-19-14-30-22-11-10-17-6-3-4-9-21(17)24(19)22/h3-12,14,16H,13H2,1-2H3,(H,26,29)/t16-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate has a molecular weight of 415.45 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate is sourced from PubChem (CID 7901535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).