2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid

C17H14O6 — CID 4839627

IUPAC2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
SMILESCc1ccc(C=C2Oc3cc(OC(C)C(=O)O)ccc3C2=O)o1
InChIInChI=1S/C17H14O6/c1-9-3-4-11(21-9)8-15-16(18)13-6-5-12(7-14(13)23-15)22-10(2)17(19)20/h3-8,10H,1-2H3,(H,19,20)
InChIKeyMNGSGYQPYLOQMO-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.06
Rot. Bonds4

About 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid

2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid (PubChem CID 4839627) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
PubChem CID4839627
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
SMILESCc1ccc(C=C2Oc3cc(OC(C)C(=O)O)ccc3C2=O)o1
InChIInChI=1S/C17H14O6/c1-9-3-4-11(21-9)8-15-16(18)13-6-5-12(7-14(13)23-15)22-10(2)17(19)20/h3-8,10H,1-2H3,(H,19,20)
InChIKeyMNGSGYQPYLOQMO-UHFFFAOYSA-N
XLogP3.06
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 945819
(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 7003430
2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6227020
[(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
prop-2-enyl 2-[[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 2023990
2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6236165
2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4967292
[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate
CID 940608
(2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one
CID 2000116
[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 2033470

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
The IUPAC name of 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid (CID 4839627) is 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid is Cc1ccc(C=C2Oc3cc(OC(C)C(=O)O)ccc3C2=O)o1.
What is the InChIKey of 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
The InChIKey is MNGSGYQPYLOQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-9-3-4-11(21-9)8-15-16(18)13-6-5-12(7-14(13)23-15)22-10(2)17(19)20/h3-8,10H,1-2H3,(H,19,20).
What are the key properties of 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid has a molecular weight of 314.29 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid is sourced from PubChem (CID 4839627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).