methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate

C18H16O6 — CID 945819

IUPACmethyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C/c1ccc(C)o1)C2=O
InChIInChI=1S/C18H16O6/c1-10-4-5-12(22-10)9-16-17(19)14-7-6-13(8-15(14)24-16)23-11(2)18(20)21-3/h4-9,11H,1-3H3/b16-9+/t11-/m0/s1
InChIKeyJZWQLZSHQXSGGM-UJFYRASASA-N
MW328.32 g/mol
LogP3.14
Rot. Bonds4

About methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate

methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 945819) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
PubChem CID945819
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Namemethyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C/c1ccc(C)o1)C2=O
InChIInChI=1S/C18H16O6/c1-10-4-5-12(22-10)9-16-17(19)14-7-6-13(8-15(14)24-16)23-11(2)18(20)21-3/h4-9,11H,1-3H3/b16-9+/t11-/m0/s1
InChIKeyJZWQLZSHQXSGGM-UJFYRASASA-N
XLogP3.14
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 3978944
2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4839627
methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 7001734
methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162809644
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 (2R)-2-[[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5423730
methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7001664
[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2001555
[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2005906
methyl (2S)-2-[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]propanoate
CID 7198127
ethyl (2S)-2-[[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2010044

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (CID 945819) is methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C/c1ccc(C)o1)C2=O.
What is the InChIKey of methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is JZWQLZSHQXSGGM-UJFYRASASA-N. The full InChI is InChI=1S/C18H16O6/c1-10-4-5-12(22-10)9-16-17(19)14-7-6-13(8-15(14)24-16)23-11(2)18(20)21-3/h4-9,11H,1-3H3/b16-9+/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 328.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 945819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).