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

C19H16O6 — CID 4967292

IUPAC2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
SMILESCOc1ccccc1C=C1Oc2cc(OC(C)C(=O)O)ccc2C1=O
InChIInChI=1S/C19H16O6/c1-11(19(21)22)24-13-7-8-14-16(10-13)25-17(18(14)20)9-12-5-3-4-6-15(12)23-2/h3-11H,1-2H3,(H,21,22)
InChIKeyKNLZUVBTFYOPLK-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.16
Rot. Bonds5

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

2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid (PubChem CID 4967292) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
PubChem CID4967292
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
SMILESCOc1ccccc1C=C1Oc2cc(OC(C)C(=O)O)ccc2C1=O
InChIInChI=1S/C19H16O6/c1-11(19(21)22)24-13-7-8-14-16(10-13)25-17(18(14)20)9-12-5-3-4-6-15(12)23-2/h3-11H,1-2H3,(H,21,22)
InChIKeyKNLZUVBTFYOPLK-UHFFFAOYSA-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'}

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Related Compounds

2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6227020
methyl (2S)-2-[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]propanoate
CID 7198127
methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7001664
(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 7003430
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
2-[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]butanedioic acid
CID 4967074
2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6236165
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
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836006
(2Z)-2-[(2-methoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 6316520
ethyl (2R)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 25427036

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
The IUPAC name of 2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid (CID 4967292) is 2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid is COc1ccccc1C=C1Oc2cc(OC(C)C(=O)O)ccc2C1=O.
What is the InChIKey of 2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
The InChIKey is KNLZUVBTFYOPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-11(19(21)22)24-13-7-8-14-16(10-13)25-17(18(14)20)9-12-5-3-4-6-15(12)23-2/h3-11H,1-2H3,(H,21,22).
What are the key properties of 2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid?
2-[[2-[(2-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-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid is sourced from PubChem (CID 4967292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).