[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate

C21H20O6 — CID 54578243

IUPAC[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OC(=O)C2CCC2)c1OC
InChIInChI=1S/C21H20O6/c1-24-17-9-8-15(13-6-7-16-14(10-13)11-26-21(16)23)18(19(17)25-2)27-20(22)12-4-3-5-12/h6-10,12H,3-5,11H2,1-2H3
InChIKeySXVDYFGPYULVTQ-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.75
Rot. Bonds5

About [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate

[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate (PubChem CID 54578243) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate
PubChem CID54578243
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OC(=O)C2CCC2)c1OC
InChIInChI=1S/C21H20O6/c1-24-17-9-8-15(13-6-7-16-14(10-13)11-26-21(16)23)18(19(17)25-2)27-20(22)12-4-3-5-12/h6-10,12H,3-5,11H2,1-2H3
InChIKeySXVDYFGPYULVTQ-UHFFFAOYSA-N
XLogP3.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Justicidin A
CID 159982
Acetyldiphyllin
CID 1760987
5-((2E)-3,7-Dimethyl-5-oxo-2,6-octadien-1-yl)-4-hydroxy-6-methoxy-1(3H)-isobenzofuranone
CID 11782478
Desmethoxy-beta-peltatin A methyl ether
CID 5458246
[(2R,3aS,9bS)-7,8-dimethoxy-5-oxo-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl] acetate
CID 25111601
1(3H)-Isobenzofuranone, 4-methoxy-5-methyl-6-((3-methyl-2-butenyl)oxy)-
CID 176955
benzoic acid 2-((2S)-7-oxo-2,3-dihydrofuro(3,2-g)(1)benzopyran-2-yl)propan-2-yl ester
CID 1042895
Pongavilleanine
CID 46939887
1-methyl-1-(7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl)ethyl benzoate
CID 2841561
Lignan
CID 261166
methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10550456
methyl (2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10788645

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate?
The IUPAC name of [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate (CID 54578243) is [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate.
What is the SMILES notation for [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate?
The canonical SMILES for [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate is COc1ccc(-c2ccc3c(c2)COC3=O)c(OC(=O)C2CCC2)c1OC.
What is the InChIKey of [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate?
The InChIKey is SXVDYFGPYULVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-24-17-9-8-15(13-6-7-16-14(10-13)11-26-21(16)23)18(19(17)25-2)27-20(22)12-4-3-5-12/h6-10,12H,3-5,11H2,1-2H3.
What are the key properties of [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate?
[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate has a molecular weight of 368.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenyl] cyclobutanecarboxylate is sourced from PubChem (CID 54578243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).