[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate

C22H23NO6 — CID 46795606

IUPAC[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)Cc2coc3cc(C)ccc23)c1
InChIInChI=1S/C22H23NO6/c1-13-5-7-17-15(12-28-20(17)9-13)10-21(24)29-14(2)22(25)23-18-11-16(26-3)6-8-19(18)27-4/h5-9,11-12,14H,10H2,1-4H3,(H,23,25)
InChIKeyKBVIXYIXMWWLDS-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.87
Rot. Bonds7

About [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 46795606) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID46795606
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)Cc2coc3cc(C)ccc23)c1
InChIInChI=1S/C22H23NO6/c1-13-5-7-17-15(12-28-20(17)9-13)10-21(24)29-14(2)22(25)23-18-11-16(26-3)6-8-19(18)27-4/h5-9,11-12,14H,10H2,1-4H3,(H,23,25)
InChIKeyKBVIXYIXMWWLDS-UHFFFAOYSA-N
XLogP3.87
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525198
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 9385318
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8737539
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740969
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741024
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872199
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872173
[1-oxo-1-(propylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46622127
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 42972233
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902071
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902035
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999004

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 46795606) is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate is COc1ccc(OC)c(NC(=O)C(C)OC(=O)Cc2coc3cc(C)ccc23)c1.
What is the InChIKey of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is KBVIXYIXMWWLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-13-5-7-17-15(12-28-20(17)9-13)10-21(24)29-14(2)22(25)23-18-11-16(26-3)6-8-19(18)27-4/h5-9,11-12,14H,10H2,1-4H3,(H,23,25).
What are the key properties of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 397.43 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 46795606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).