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

C21H20O5 — CID 6220372

IUPACethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(c1)O/C(=C\c1cccc(C)c1)C2=O
InChIInChI=1S/C21H20O5/c1-4-24-21(23)14(3)25-16-8-9-17-18(12-16)26-19(20(17)22)11-15-7-5-6-13(2)10-15/h5-12,14H,4H2,1-3H3/b19-11-
InChIKeyOSOUOYHYRXGRBV-ODLFYWEKSA-N
MW352.39 g/mol
LogP3.94
Rot. Bonds5

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

ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 6220372) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
PubChem CID6220372
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Nameethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(c1)O/C(=C\c1cccc(C)c1)C2=O
InChIInChI=1S/C21H20O5/c1-4-24-21(23)14(3)25-16-8-9-17-18(12-16)26-19(20(17)22)11-15-7-5-6-13(2)10-15/h5-12,14H,4H2,1-3H3/b19-11-
InChIKeyOSOUOYHYRXGRBV-ODLFYWEKSA-N
XLogP3.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.94
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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Related Compounds

ethyl (2R)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162812819
ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 40917398
ethyl (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7004584
ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 3994261
ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 40654821
ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 162806626
ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5266917
ethyl 2-[[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275335
ethyl (2R)-2-[[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162806102
ethyl 2-[[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 4861113
ethyl (2S)-2-[[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2010044
ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 4565837

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (CID 6220372) is ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is CCOC(=O)C(C)Oc1ccc2c(c1)O/C(=C\c1cccc(C)c1)C2=O.
What is the InChIKey of ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is OSOUOYHYRXGRBV-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H20O5/c1-4-24-21(23)14(3)25-16-8-9-17-18(12-16)26-19(20(17)22)11-15-7-5-6-13(2)10-15/h5-12,14H,4H2,1-3H3/b19-11-.
What are the key properties of ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 352.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 6220372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).