ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate

C23H24O5 — CID 162806626

IUPACethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc2c(c1)OC(=Cc1ccc(C(C)C)cc1)C2=O
InChIInChI=1S/C23H24O5/c1-5-26-23(25)15(4)27-18-10-11-19-20(13-18)28-21(22(19)24)12-16-6-8-17(9-7-16)14(2)3/h6-15H,5H2,1-4H3/t15-/m1/s1
InChIKeyDMWWEKPFPYFCHR-OAHLLOKOSA-N
MW380.44 g/mol
LogP4.76
Rot. Bonds6

About ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate

ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 162806626) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
PubChem CID162806626
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Nameethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc2c(c1)OC(=Cc1ccc(C(C)C)cc1)C2=O
InChIInChI=1S/C23H24O5/c1-5-26-23(25)15(4)27-18-10-11-19-20(13-18)28-21(22(19)24)12-16-6-8-17(9-7-16)14(2)3/h6-15H,5H2,1-4H3/t15-/m1/s1
InChIKeyDMWWEKPFPYFCHR-OAHLLOKOSA-N
XLogP4.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 40917398
ethyl (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7004584
ethyl 2-[[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5266917
ethyl 2-[[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275335
ethyl (2R)-2-[[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162806102
ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 3994261
ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 40654821
ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 4565837
ethyl (2R)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162812819
ethyl 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 6220372
ethyl 2-[[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5266920
ethyl 2-[[2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 4861113

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate (CID 162806626) is ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc2c(c1)OC(=Cc1ccc(C(C)C)cc1)C2=O.
What is the InChIKey of ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is DMWWEKPFPYFCHR-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24O5/c1-5-26-23(25)15(4)27-18-10-11-19-20(13-18)28-21(22(19)24)12-16-6-8-17(9-7-16)14(2)3/h6-15H,5H2,1-4H3/t15-/m1/s1.
What are the key properties of ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate?
ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 380.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 162806626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).