diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate

C21H19NO8 — CID 59920502

IUPACdiethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)OCC
InChIInChI=1S/C21H19NO8/c1-3-28-20(24)18(21(25)29-4-2)13-14-5-11-17(12-6-14)30-19(23)15-7-9-16(10-8-15)22(26)27/h5-13H,3-4H2,1-2H3
InChIKeyDILJPLCFMVSVFK-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.32
Rot. Bonds8

About diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate

diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate (PubChem CID 59920502) has the molecular formula C21H19NO8 and a molecular weight of 413.38 g/mol. Its IUPAC name is diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
PubChem CID59920502
Molecular FormulaC21H19NO8
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Namediethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)OCC
InChIInChI=1S/C21H19NO8/c1-3-28-20(24)18(21(25)29-4-2)13-14-5-11-17(12-6-14)30-19(23)15-7-9-16(10-8-15)22(26)27/h5-13H,3-4H2,1-2H3
InChIKeyDILJPLCFMVSVFK-UHFFFAOYSA-N
XLogP3.32
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate
CID 46176846
4-[4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxybenzoic acid
CID 171158859
CID 53243291
CID 53243291
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226
ethyl 2-[4-[1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)ethenyl]phenoxy]acetate;methane
CID 142971572
propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 70607709
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
(4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 59920539

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate (CID 59920502) is diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate is CCOC(=O)C(=Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate?
The InChIKey is DILJPLCFMVSVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO8/c1-3-28-20(24)18(21(25)29-4-2)13-14-5-11-17(12-6-14)30-19(23)15-7-9-16(10-8-15)22(26)27/h5-13H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate?
diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate has a molecular weight of 413.38 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate is sourced from PubChem (CID 59920502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).