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

C22H22O6 — CID 40917398

IUPACethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OCC)cc1)C2=O
InChIInChI=1S/C22H22O6/c1-4-25-16-8-6-15(7-9-16)12-20-21(23)18-11-10-17(13-19(18)28-20)27-14(3)22(24)26-5-2/h6-14H,4-5H2,1-3H3/b20-12-/t14-/m1/s1
InChIKeyCFCKVBVBCOSUDO-FAPYRAKZSA-N
MW382.41 g/mol
LogP4.03
Rot. Bonds7

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

ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 40917398) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
PubChem CID40917398
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Nameethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OCC)cc1)C2=O
InChIInChI=1S/C22H22O6/c1-4-25-16-8-6-15(7-9-16)12-20-21(23)18-11-10-17(13-19(18)28-20)27-14(3)22(24)26-5-2/h6-14H,4-5H2,1-3H3/b20-12-/t14-/m1/s1
InChIKeyCFCKVBVBCOSUDO-FAPYRAKZSA-N
XLogP4.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7004584
ethyl (2R)-2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 162806626
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 2-[[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 6220372
ethyl (2R)-2-[[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 162812819
ethyl (2S)-2-[[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2010044
ethyl 2-[[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5266920

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (CID 40917398) is ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OCC)cc1)C2=O.
What is the InChIKey of ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is CFCKVBVBCOSUDO-FAPYRAKZSA-N. The full InChI is InChI=1S/C22H22O6/c1-4-25-16-8-6-15(7-9-16)12-20-21(23)18-11-10-17(13-19(18)28-20)27-14(3)22(24)26-5-2/h6-14H,4-5H2,1-3H3/b20-12-/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 382.41 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 40917398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).