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

C21H20O7 — CID 7001664

IUPACmethyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc2c(c1)OC(=Cc1cccc(OC)c1OC)C2=O
InChIInChI=1S/C21H20O7/c1-12(21(23)26-4)27-14-8-9-15-17(11-14)28-18(19(15)22)10-13-6-5-7-16(24-2)20(13)25-3/h5-12H,1-4H3/t12-/m0/s1
InChIKeyPUVFXLLIBWYAPB-LBPRGKRZSA-N
MW384.38 g/mol
LogP3.26
Rot. Bonds6

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

methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 7001664) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
PubChem CID7001664
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Namemethyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc2c(c1)OC(=Cc1cccc(OC)c1OC)C2=O
InChIInChI=1S/C21H20O7/c1-12(21(23)26-4)27-14-8-9-15-17(11-14)28-18(19(15)22)10-13-6-5-7-16(24-2)20(13)25-3/h5-12H,1-4H3/t12-/m0/s1
InChIKeyPUVFXLLIBWYAPB-LBPRGKRZSA-N
XLogP3.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate 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

ethyl 2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5106638
methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 7001734
methyl (2S)-2-[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]propanoate
CID 7198127
methyl 2-[[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275182
2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4967292
2-[[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 6532887
methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162809644
methyl (2R)-2-[[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5423730
methyl 2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]propanoate
CID 4299928
methyl (2R)-2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]propanoate
CID 2003927
methyl 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 3978944
methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 945819

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (CID 7001664) is methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is COC(=O)[C@H](C)Oc1ccc2c(c1)OC(=Cc1cccc(OC)c1OC)C2=O.
What is the InChIKey of methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is PUVFXLLIBWYAPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20O7/c1-12(21(23)26-4)27-14-8-9-15-17(11-14)28-18(19(15)22)10-13-6-5-7-16(24-2)20(13)25-3/h5-12H,1-4H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 384.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 7001664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).