cyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate

C23H24O7 — CID 67462874

IUPACcyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate
SMILESCCOc1c(OC)ccc(-c2ccc3c(c2)COC3=O)c1OCC(=O)OC1CCC1
InChIInChI=1S/C23H24O7/c1-3-27-22-19(26-2)10-9-17(14-7-8-18-15(11-14)12-29-23(18)25)21(22)28-13-20(24)30-16-5-4-6-16/h7-11,16H,3-6,12-13H2,1-2H3
InChIKeyKLUICUPZVPQZKB-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.91
Rot. Bonds8

About cyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate

cyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate (PubChem CID 67462874) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is cyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate.

Molecular Properties

Compound Namecyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate
PubChem CID67462874
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Namecyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate
SMILESCCOc1c(OC)ccc(-c2ccc3c(c2)COC3=O)c1OCC(=O)OC1CCC1
InChIInChI=1S/C23H24O7/c1-3-27-22-19(26-2)10-9-17(14-7-8-18-15(11-14)12-29-23(18)25)21(22)28-13-20(24)30-16-5-4-6-16/h7-11,16H,3-6,12-13H2,1-2H3
InChIKeyKLUICUPZVPQZKB-UHFFFAOYSA-N
XLogP3.91
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4,6,3',4'-Tetramethoxyaurone
CID 11186921
[(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
1-methyl-1-(7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl)ethyl benzoate
CID 2841561
Wampetin
CID 5375648
{[(2Z)-2-(3,4-dimethoxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
CID 1794094
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
2,2-Dimethyl-2H-chromene-6-carboxylic acid 3,4,5-trimethoxy-benzyl ester
CID 10110559
Methyl 3-[3-[(5-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]propoxy]benzoate
CID 14484960
(9-Acetyloxy-2-propanoylbenzo[f][1]benzofuran-4-yl) acetate
CID 66546638

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate?
The IUPAC name of cyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate (CID 67462874) is cyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate.
What is the SMILES notation for cyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate?
The canonical SMILES for cyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate is CCOc1c(OC)ccc(-c2ccc3c(c2)COC3=O)c1OCC(=O)OC1CCC1.
What is the InChIKey of cyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate?
The InChIKey is KLUICUPZVPQZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O7/c1-3-27-22-19(26-2)10-9-17(14-7-8-18-15(11-14)12-29-23(18)25)21(22)28-13-20(24)30-16-5-4-6-16/h7-11,16H,3-6,12-13H2,1-2H3.
What are the key properties of cyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate?
cyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate has a molecular weight of 412.44 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate is sourced from PubChem (CID 67462874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).