diethyl 2-[(2-benzoylanilino)methylidene]propanedioate

C21H21NO5 — CID 45050878

IUPACdiethyl 2-[(2-benzoylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccccc1C(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H21NO5/c1-3-26-20(24)17(21(25)27-4-2)14-22-18-13-9-8-12-16(18)19(23)15-10-6-5-7-11-15/h5-14,22H,3-4H2,1-2H3
InChIKeyKEVBILKHDKJYJS-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.34
Rot. Bonds8

About diethyl 2-[(2-benzoylanilino)methylidene]propanedioate

diethyl 2-[(2-benzoylanilino)methylidene]propanedioate (PubChem CID 45050878) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is diethyl 2-[(2-benzoylanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-benzoylanilino)methylidene]propanedioate
PubChem CID45050878
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namediethyl 2-[(2-benzoylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccccc1C(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H21NO5/c1-3-26-20(24)17(21(25)27-4-2)14-22-18-13-9-8-12-16(18)19(23)15-10-6-5-7-11-15/h5-14,22H,3-4H2,1-2H3
InChIKeyKEVBILKHDKJYJS-UHFFFAOYSA-N
XLogP3.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
[2-(ethylamino)phenyl]-phenylmethanone
CID 3661027
(E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858582
[2-ethoxy-3-(ethylamino)phenyl]-phenylmethanone
CID 67045669
diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate
CID 10709539
ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate
CID 102329374
diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate
CID 3954380
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
ethyl 4-[(2-benzoylphenyl)carbamoylamino]benzoate
CID 46859858
diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate
CID 11610943
diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate
CID 2322174

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-benzoylanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(2-benzoylanilino)methylidene]propanedioate (CID 45050878) is diethyl 2-[(2-benzoylanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2-benzoylanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2-benzoylanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1ccccc1C(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-benzoylanilino)methylidene]propanedioate?
The InChIKey is KEVBILKHDKJYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-26-20(24)17(21(25)27-4-2)14-22-18-13-9-8-12-16(18)19(23)15-10-6-5-7-11-15/h5-14,22H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(2-benzoylanilino)methylidene]propanedioate?
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate has a molecular weight of 367.40 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-benzoylanilino)methylidene]propanedioate is sourced from PubChem (CID 45050878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).