2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid

C20H18O8 — CID 110207484

IUPAC2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid
SMILESCOc1cc(/C=C2/Oc3cc(OCC(=O)O)ccc3C2=O)c(OC)c(OC)c1
InChIInChI=1S/C20H18O8/c1-24-13-6-11(20(26-3)17(9-13)25-2)7-16-19(23)14-5-4-12(8-15(14)28-16)27-10-18(21)22/h4-9H,10H2,1-3H3,(H,21,22)/b16-7+
InChIKeyGAIWUVGTCJLGTK-FRKPEAEDSA-N
MW386.36 g/mol
LogP2.79
Rot. Bonds7

About 2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid

2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid (PubChem CID 110207484) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid
PubChem CID110207484
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Name2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid
SMILESCOc1cc(/C=C2/Oc3cc(OCC(=O)O)ccc3C2=O)c(OC)c(OC)c1
InChIInChI=1S/C20H18O8/c1-24-13-6-11(20(26-3)17(9-13)25-2)7-16-19(23)14-5-4-12(8-15(14)28-16)27-10-18(21)22/h4-9H,10H2,1-3H3,(H,21,22)/b16-7+
InChIKeyGAIWUVGTCJLGTK-FRKPEAEDSA-N
XLogP2.79
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
CID 162857760
2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
2-[[2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838471
2-[[2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]acetyl]amino]acetic acid
CID 4838950
6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4835068
2-[[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 6532887
(2R,3S)-2-[[2-[[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-3-hydroxybutanoic acid
CID 163081665
N-(2,4-dimethoxyphenyl)-2-[[2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 4908567
(2R,3S)-3-hydroxy-2-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 162960961
4-[[2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 4964979
6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3830880
benzyl 2-[[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3538742

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid (CID 110207484) is 2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid is COc1cc(/C=C2/Oc3cc(OCC(=O)O)ccc3C2=O)c(OC)c(OC)c1.
What is the InChIKey of 2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid?
The InChIKey is GAIWUVGTCJLGTK-FRKPEAEDSA-N. The full InChI is InChI=1S/C20H18O8/c1-24-13-6-11(20(26-3)17(9-13)25-2)7-16-19(23)14-5-4-12(8-15(14)28-16)27-10-18(21)22/h4-9H,10H2,1-3H3,(H,21,22)/b16-7+.
What are the key properties of 2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid?
2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid has a molecular weight of 386.36 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetic acid is sourced from PubChem (CID 110207484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).