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

C22H22O5 — CID 110275177

IUPACmethyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCCc1ccc(/C=C2\Oc3cc(OC(C)C(=O)OC)cc(C)c3C2=O)cc1
InChIInChI=1S/C22H22O5/c1-5-15-6-8-16(9-7-15)11-19-21(23)20-13(2)10-17(12-18(20)27-19)26-14(3)22(24)25-4/h6-12,14H,5H2,1-4H3/b19-11-
InChIKeyUGHKVXJYMFUKDB-ODLFYWEKSA-N
MW366.41 g/mol
LogP4.11
Rot. Bonds5

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

methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 110275177) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
PubChem CID110275177
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Namemethyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCCc1ccc(/C=C2\Oc3cc(OC(C)C(=O)OC)cc(C)c3C2=O)cc1
InChIInChI=1S/C22H22O5/c1-5-15-6-8-16(9-7-15)11-19-21(23)20-13(2)10-17(12-18(20)27-19)26-14(3)22(24)25-4/h6-12,14H,5H2,1-4H3/b19-11-
InChIKeyUGHKVXJYMFUKDB-ODLFYWEKSA-N
XLogP4.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate with MolForge

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Related Compounds

methyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275174
ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275301
methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 110275169
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
ethyl 2-[[(2Z)-2-[(2-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275298
ethyl (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7004584
[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908459
[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110274043
[(2Z)-2-[(3-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110273982
ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 40917398
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate
CID 95015803

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate (CID 110275177) is methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate is CCc1ccc(/C=C2\Oc3cc(OC(C)C(=O)OC)cc(C)c3C2=O)cc1.
What is the InChIKey of methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is UGHKVXJYMFUKDB-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H22O5/c1-5-15-6-8-16(9-7-15)11-19-21(23)20-13(2)10-17(12-18(20)27-19)26-14(3)22(24)25-4/h6-12,14H,5H2,1-4H3/b19-11-.
What are the key properties of methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 366.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 110275177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).