methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate

C23H24O8 — CID 110275169

IUPACmethyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(C)c2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O
InChIInChI=1S/C23H24O8/c1-12-7-15(30-13(2)23(25)29-6)10-19-21(12)22(24)20(31-19)9-14-8-17(27-4)18(28-5)11-16(14)26-3/h7-11,13H,1-6H3/b20-9-
InChIKeySOFJKQFHAAYWDY-UKWGHVSLSA-N
MW428.44 g/mol
LogP3.58
Rot. Bonds7

About methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate

methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 110275169) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
PubChem CID110275169
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Namemethyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(C)c2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O
InChIInChI=1S/C23H24O8/c1-12-7-15(30-13(2)23(25)29-6)10-19-21(12)22(24)20(31-19)9-14-8-17(27-4)18(28-5)11-16(14)26-3/h7-11,13H,1-6H3/b20-9-
InChIKeySOFJKQFHAAYWDY-UKWGHVSLSA-N
XLogP3.58
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275158
methyl 2-[[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275182
methyl (2S)-2-[[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 7001734
methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275177
methyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275174
ethyl 2-[[(2Z)-2-[(2-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275298
[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397774
ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275301
(2Z)-4,6-dimethoxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 15965446
[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110273993
methyl (2S)-2-[[2-[(2,3-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7001664
[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274262

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate (CID 110275169) is methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate is COC(=O)C(C)Oc1cc(C)c2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O.
What is the InChIKey of methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is SOFJKQFHAAYWDY-UKWGHVSLSA-N. The full InChI is InChI=1S/C23H24O8/c1-12-7-15(30-13(2)23(25)29-6)10-19-21(12)22(24)20(31-19)9-14-8-17(27-4)18(28-5)11-16(14)26-3/h7-11,13H,1-6H3/b20-9-.
What are the key properties of methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 428.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 110275169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).