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

C22H22O6 — CID 110275248

IUPACethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(c1C)O/C(=C\c1cccc(OC)c1)C2=O
InChIInChI=1S/C22H22O6/c1-5-26-22(24)14(3)27-18-10-9-17-20(23)19(28-21(17)13(18)2)12-15-7-6-8-16(11-15)25-4/h6-12,14H,5H2,1-4H3/b19-12-
InChIKeyQSELEHBPQOPRKH-UNOMPAQXSA-N
MW382.41 g/mol
LogP3.95
Rot. Bonds6

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

ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 110275248) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
PubChem CID110275248
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Nameethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(c1C)O/C(=C\c1cccc(OC)c1)C2=O
InChIInChI=1S/C22H22O6/c1-5-26-22(24)14(3)27-18-10-9-17-20(23)19(28-21(17)13(18)2)12-15-7-6-8-16(11-15)25-4/h6-12,14H,5H2,1-4H3/b19-12-
InChIKeyQSELEHBPQOPRKH-UNOMPAQXSA-N
XLogP3.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate with MolForge

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Related Compounds

ethyl 2-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275235
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
ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275301
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
ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 6220372
ethyl (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7004584
ethyl (2R)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162812819
methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275118
2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6236165
methyl 2-[[(2Z)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275103

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate (CID 110275248) is ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate is CCOC(=O)C(C)Oc1ccc2c(c1C)O/C(=C\c1cccc(OC)c1)C2=O.
What is the InChIKey of ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is QSELEHBPQOPRKH-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H22O6/c1-5-26-22(24)14(3)27-18-10-9-17-20(23)19(28-21(17)13(18)2)12-15-7-6-8-16(11-15)25-4/h6-12,14H,5H2,1-4H3/b19-12-.
What are the key properties of ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 382.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 110275248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).