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

C20H17NO7 — CID 4565837

IUPACethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C20H17NO7/c1-3-26-20(23)12(2)27-15-8-9-16-17(11-15)28-18(19(16)22)10-13-4-6-14(7-5-13)21(24)25/h4-12H,3H2,1-2H3
InChIKeyXVDNITNVYMIBCB-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.54
Rot. Bonds6

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

ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (PubChem CID 4565837) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
PubChem CID4565837
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Nameethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C20H17NO7/c1-3-26-20(23)12(2)27-15-8-9-16-17(11-15)28-18(19(16)22)10-13-4-6-14(7-5-13)21(24)25/h4-12H,3H2,1-2H3
InChIKeyXVDNITNVYMIBCB-UHFFFAOYSA-N
XLogP3.54
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 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 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-[[(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 2-[[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 5266920
[2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 3967359
[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 19260877
ethyl (2S)-2-[[(2Z)-2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 2010044
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 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The IUPAC name of ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate (CID 4565837) is ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate.
What is the SMILES notation for ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The canonical SMILES for ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is CCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
The InChIKey is XVDNITNVYMIBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO7/c1-3-26-20(23)12(2)27-15-8-9-16-17(11-15)28-18(19(16)22)10-13-4-6-14(7-5-13)21(24)25/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate?
ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate has a molecular weight of 383.36 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate is sourced from PubChem (CID 4565837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).