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

C20H17BrO5 — CID 110275174

IUPACmethyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(C)c2c(c1)O/C(=C\c1cccc(Br)c1)C2=O
InChIInChI=1S/C20H17BrO5/c1-11-7-15(25-12(2)20(23)24-3)10-16-18(11)19(22)17(26-16)9-13-5-4-6-14(21)8-13/h4-10,12H,1-3H3/b17-9-
InChIKeyPYFXQMJTCDUAMI-MFOYZWKCSA-N
MW417.26 g/mol
LogP4.31
Rot. Bonds4

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

methyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 110275174) has the molecular formula C20H17BrO5 and a molecular weight of 417.26 g/mol. Its IUPAC name is methyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
PubChem CID110275174
Molecular FormulaC20H17BrO5
Molecular Weight417.26 g/mol
Exact Mass416.03
IUPAC Namemethyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(C)c2c(c1)O/C(=C\c1cccc(Br)c1)C2=O
InChIInChI=1S/C20H17BrO5/c1-11-7-15(25-12(2)20(23)24-3)10-16-18(11)19(22)17(26-16)9-13-5-4-6-14(21)8-13/h4-10,12H,1-3H3/b17-9-
InChIKeyPYFXQMJTCDUAMI-MFOYZWKCSA-N
XLogP4.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.31
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-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate with MolForge

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Related Compounds

ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275301
methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275177
methyl 2-[[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275182
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
[(2Z)-2-[(3-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110273982
methyl (2S)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162809644
methyl (2R)-2-[[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5423730
ethyl 2-[[(2Z)-2-[(2-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275298
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 2028344
ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 6220372
[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110273993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of methyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate (CID 110275174) is methyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for methyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for methyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate is COC(=O)C(C)Oc1cc(C)c2c(c1)O/C(=C\c1cccc(Br)c1)C2=O.
What is the InChIKey of methyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is PYFXQMJTCDUAMI-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H17BrO5/c1-11-7-15(25-12(2)20(23)24-3)10-16-18(11)19(22)17(26-16)9-13-5-4-6-14(21)8-13/h4-10,12H,1-3H3/b17-9-.
What are the key properties of methyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
methyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 417.26 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2Z)-2-[(3-bromophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 110275174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).