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

C22H22O8 — CID 7001734

IUPACmethyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc2c(c1)OC(=Cc1cc(OC)c(OC)cc1OC)C2=O
InChIInChI=1S/C22H22O8/c1-12(22(24)28-5)29-14-6-7-15-17(10-14)30-20(21(15)23)9-13-8-18(26-3)19(27-4)11-16(13)25-2/h6-12H,1-5H3/t12-/m0/s1
InChIKeyGTUCFCOFWRJKAA-LBPRGKRZSA-N
MW414.41 g/mol
LogP3.27
Rot. Bonds7

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

methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 7001734) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
PubChem CID7001734
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Namemethyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc2c(c1)OC(=Cc1cc(OC)c(OC)cc1OC)C2=O
InChIInChI=1S/C22H22O8/c1-12(22(24)28-5)29-14-6-7-15-17(10-14)30-20(21(15)23)9-13-8-18(26-3)19(27-4)11-16(13)25-2/h6-12H,1-5H3/t12-/m0/s1
InChIKeyGTUCFCOFWRJKAA-LBPRGKRZSA-N
XLogP3.27
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.27
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

methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7001664
methyl (2S)-2-[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]propanoate
CID 7198127
methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 110275169
methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 945819
methyl 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 3978944
2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4967292
[(2E)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2009795
ethyl 2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5106638
methyl 2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]propanoate
CID 4299928
methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162809644
methyl (2R)-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]propanoate
CID 2003927
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] methanesulfonate
CID 2002858

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate (CID 7001734) is methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate is COC(=O)[C@H](C)Oc1ccc2c(c1)OC(=Cc1cc(OC)c(OC)cc1OC)C2=O.
What is the InChIKey of methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is GTUCFCOFWRJKAA-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22O8/c1-12(22(24)28-5)29-14-6-7-15-17(10-14)30-20(21(15)23)9-13-8-18(26-3)19(27-4)11-16(13)25-2/h6-12H,1-5H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 414.41 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 7001734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).