[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate

C21H19NO7 — CID 42972233

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)OC(C)C(=O)Nc3ccc4c(c3)OCO4)coc2c1
InChIInChI=1S/C21H19NO7/c1-12(21(24)22-14-3-6-17-19(8-14)28-11-27-17)29-20(23)7-13-10-26-18-9-15(25-2)4-5-16(13)18/h3-6,8-10,12H,7,11H2,1-2H3,(H,22,24)
InChIKeyKQGSNVGXYGUULP-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.28
Rot. Bonds6

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate (PubChem CID 42972233) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
PubChem CID42972233
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)OC(C)C(=O)Nc3ccc4c(c3)OCO4)coc2c1
InChIInChI=1S/C21H19NO7/c1-12(21(24)22-14-3-6-17-19(8-14)28-11-27-17)29-20(23)7-13-10-26-18-9-15(25-2)4-5-16(13)18/h3-6,8-10,12H,7,11H2,1-2H3,(H,22,24)
InChIKeyKQGSNVGXYGUULP-UHFFFAOYSA-N
XLogP3.28
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414938
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901991
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902071
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 25411338
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 42903694
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 55459776
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902035
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46795606
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782801
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741042
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate (CID 42972233) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate is COc1ccc2c(CC(=O)OC(C)C(=O)Nc3ccc4c(c3)OCO4)coc2c1.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The InChIKey is KQGSNVGXYGUULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c1-12(21(24)22-14-3-6-17-19(8-14)28-11-27-17)29-20(23)7-13-10-26-18-9-15(25-2)4-5-16(13)18/h3-6,8-10,12H,7,11H2,1-2H3,(H,22,24).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate has a molecular weight of 397.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 42972233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).