ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate

C26H22O5 — CID 6317866

IUPACethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
SMILESCCOC(=O)C(Oc1ccc2c(c1)O/C(=C\c1ccc(C)cc1)C2=O)c1ccccc1
InChIInChI=1S/C26H22O5/c1-3-29-26(28)25(19-7-5-4-6-8-19)30-20-13-14-21-22(16-20)31-23(24(21)27)15-18-11-9-17(2)10-12-18/h4-16,25H,3H2,1-2H3/b23-15-
InChIKeyOXVJNTSNBDHRHK-HAHDFKILSA-N
MW414.46 g/mol
LogP5.29
Rot. Bonds6

About ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate

ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate (PubChem CID 6317866) has the molecular formula C26H22O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
PubChem CID6317866
Molecular FormulaC26H22O5
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Nameethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
SMILESCCOC(=O)C(Oc1ccc2c(c1)O/C(=C\c1ccc(C)cc1)C2=O)c1ccccc1
InChIInChI=1S/C26H22O5/c1-3-29-26(28)25(19-7-5-4-6-8-19)30-20-13-14-21-22(16-20)31-23(24(21)27)15-18-11-9-17(2)10-12-18/h4-16,25H,3H2,1-2H3/b23-15-
InChIKeyOXVJNTSNBDHRHK-HAHDFKILSA-N
XLogP5.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate?
The IUPAC name of ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate (CID 6317866) is ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate?
The canonical SMILES for ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate is CCOC(=O)C(Oc1ccc2c(c1)O/C(=C\c1ccc(C)cc1)C2=O)c1ccccc1.
What is the InChIKey of ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate?
The InChIKey is OXVJNTSNBDHRHK-HAHDFKILSA-N. The full InChI is InChI=1S/C26H22O5/c1-3-29-26(28)25(19-7-5-4-6-8-19)30-20-13-14-21-22(16-20)31-23(24(21)27)15-18-11-9-17(2)10-12-18/h4-16,25H,3H2,1-2H3/b23-15-.
What are the key properties of ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate?
ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate has a molecular weight of 414.46 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate is sourced from PubChem (CID 6317866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).