methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate

C23H24O8 — CID 163092623

IUPACmethyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1ccc2c(c1C)OC(=Cc1cc(OC)c(OC)c(OC)c1)C2=O
InChIInChI=1S/C23H24O8/c1-12-16(30-13(2)23(25)29-6)8-7-15-20(24)17(31-21(12)15)9-14-10-18(26-3)22(28-5)19(11-14)27-4/h7-11,13H,1-6H3/t13-/m1/s1
InChIKeyJUSZCVIWJGOVFD-CYBMUJFWSA-N
MW428.44 g/mol
LogP3.58
Rot. Bonds7

About methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate

methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 163092623) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
PubChem CID163092623
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Namemethyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1ccc2c(c1C)OC(=Cc1cc(OC)c(OC)c(OC)c1)C2=O
InChIInChI=1S/C23H24O8/c1-12-16(30-13(2)23(25)29-6)8-7-15-20(24)17(31-21(12)15)9-14-10-18(26-3)22(28-5)19(11-14)27-4/h7-11,13H,1-6H3/t13-/m1/s1
InChIKeyJUSZCVIWJGOVFD-CYBMUJFWSA-N
XLogP3.58
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275235
methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275118
methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 4833797
methyl (2R)-2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7002902
[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4836530
methyl 2-[[(2Z)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275103
ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275248
ethyl 2-[[(2Z)-2-benzylidene-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275249
[(2Z)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397768
methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7001664
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397764
methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 7001734

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate (CID 163092623) is methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate is COC(=O)[C@@H](C)Oc1ccc2c(c1C)OC(=Cc1cc(OC)c(OC)c(OC)c1)C2=O.
What is the InChIKey of methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is JUSZCVIWJGOVFD-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24O8/c1-12-16(30-13(2)23(25)29-6)8-7-15-20(24)17(31-21(12)15)9-14-10-18(26-3)22(28-5)19(11-14)27-4/h7-11,13H,1-6H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 428.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 163092623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).