ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate

C23H24O7 — CID 110275235

IUPACethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(c1C)O/C(=C\c1ccc(OC)c(OC)c1)C2=O
InChIInChI=1S/C23H24O7/c1-6-28-23(25)14(3)29-17-10-8-16-21(24)20(30-22(16)13(17)2)12-15-7-9-18(26-4)19(11-15)27-5/h7-12,14H,6H2,1-5H3/b20-12-
InChIKeyDNNXEQUHOIKFNA-NDENLUEZSA-N
MW412.44 g/mol
LogP3.96
Rot. Bonds7

About ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate

ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 110275235) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
PubChem CID110275235
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Nameethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(c1C)O/C(=C\c1ccc(OC)c(OC)c1)C2=O
InChIInChI=1S/C23H24O7/c1-6-28-23(25)14(3)29-17-10-8-16-21(24)20(30-22(16)13(17)2)12-15-7-9-18(26-4)19(11-15)27-5/h7-12,14H,6H2,1-5H3/b20-12-
InChIKeyDNNXEQUHOIKFNA-NDENLUEZSA-N
XLogP3.96
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275248
ethyl 2-[[(2Z)-2-benzylidene-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275249
methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 163092623
methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 4833797
methyl (2R)-2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7002902
methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275118
ethyl (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7004584
methyl 2-[[(2Z)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275103
ethyl 2-(2-methoxy-4-prop-1-enylphenoxy)propanoate
CID 76914392
ethyl 2-[[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275335
ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 40917398
ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 162806626

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate (CID 110275235) is ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate is CCOC(=O)C(C)Oc1ccc2c(c1C)O/C(=C\c1ccc(OC)c(OC)c1)C2=O.
What is the InChIKey of ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is DNNXEQUHOIKFNA-NDENLUEZSA-N. The full InChI is InChI=1S/C23H24O7/c1-6-28-23(25)14(3)29-17-10-8-16-21(24)20(30-22(16)13(17)2)12-15-7-9-18(26-4)19(11-15)27-5/h7-12,14H,6H2,1-5H3/b20-12-.
What are the key properties of ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 412.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 110275235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).