2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid

C21H20O6 — CID 148528229

IUPAC2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid
SMILESCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OCC(=O)O)c(C)c1)C2=O
InChIInChI=1S/C21H20O6/c1-4-25-15-5-6-16-17(10-15)27-18(20(16)24)9-14-7-12(2)21(13(3)8-14)26-11-19(22)23/h5-10H,4,11H2,1-3H3,(H,22,23)/b18-9-
InChIKeyMPTAKXUXHJWPOC-NVMNQCDNSA-N
MW368.39 g/mol
LogP3.78
Rot. Bonds6

About 2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid

2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid (PubChem CID 148528229) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid
PubChem CID148528229
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid
SMILESCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OCC(=O)O)c(C)c1)C2=O
InChIInChI=1S/C21H20O6/c1-4-25-15-5-6-16-17(10-15)27-18(20(16)24)9-14-7-12(2)21(13(3)8-14)26-11-19(22)23/h5-10H,4,11H2,1-3H3,(H,22,23)/b18-9-
InChIKeyMPTAKXUXHJWPOC-NVMNQCDNSA-N
XLogP3.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.78
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-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 4711133
2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4975050
2-[4-[(Z)-[6-(cyclopropylmethoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 147877302
ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 40917398
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 19261170
ethyl 2-[[2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 943301
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate
CID 18835867
(2Z)-6-ethoxy-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2015838
ethyl 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 6316305
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 19260857
6-(2-oxopropoxy)-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4835068

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid (CID 148528229) is 2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid is CCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OCC(=O)O)c(C)c1)C2=O.
What is the InChIKey of 2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid?
The InChIKey is MPTAKXUXHJWPOC-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H20O6/c1-4-25-15-5-6-16-17(10-15)27-18(20(16)24)9-14-7-12(2)21(13(3)8-14)26-11-19(22)23/h5-10H,4,11H2,1-3H3,(H,22,23)/b18-9-.
What are the key properties of 2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid?
2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid has a molecular weight of 368.39 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,6-dimethylphenoxy]acetic acid is sourced from PubChem (CID 148528229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).