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

C19H16O6 — CID 6236165

IUPAC2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
SMILESCOc1cccc(/C=C2\Oc3cc(OC(C)C(=O)O)ccc3C2=O)c1
InChIInChI=1S/C19H16O6/c1-11(19(21)22)24-14-6-7-15-16(10-14)25-17(18(15)20)9-12-4-3-5-13(8-12)23-2/h3-11H,1-2H3,(H,21,22)/b17-9-
InChIKeyXDUKFPOLCRCBIO-MFOYZWKCSA-N
MW340.33 g/mol
LogP3.16
Rot. Bonds5

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

2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid (PubChem CID 6236165) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
PubChem CID6236165
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
SMILESCOc1cccc(/C=C2\Oc3cc(OC(C)C(=O)O)ccc3C2=O)c1
InChIInChI=1S/C19H16O6/c1-11(19(21)22)24-14-6-7-15-16(10-14)25-17(18(15)20)9-12-4-3-5-13(8-12)23-2/h3-11H,1-2H3,(H,21,22)/b17-9-
InChIKeyXDUKFPOLCRCBIO-MFOYZWKCSA-N
XLogP3.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 7003430
(2R,3S)-3-hydroxy-2-[[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanoic acid
CID 163062180
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4967292
[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 4601532
methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162809644
(2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7003427
[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 941262
methyl (2R)-2-[[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5423730
tert-butyl 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265365
2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6227020
2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 85064486

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
The IUPAC name of 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid (CID 6236165) is 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid is COc1cccc(/C=C2\Oc3cc(OC(C)C(=O)O)ccc3C2=O)c1.
What is the InChIKey of 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
The InChIKey is XDUKFPOLCRCBIO-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H16O6/c1-11(19(21)22)24-14-6-7-15-16(10-14)25-17(18(15)20)9-12-4-3-5-13(8-12)23-2/h3-11H,1-2H3,(H,21,22)/b17-9-.
What are the key properties of 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid has a molecular weight of 340.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid is sourced from PubChem (CID 6236165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).