diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate

C22H28N2O8 — CID 2839461

IUPACdiethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(NC=C(C(=O)OCC)C(=O)OCC)cc1)C(=O)OCC
InChIInChI=1S/C22H28N2O8/c1-5-29-19(25)17(20(26)30-6-2)13-23-15-9-11-16(12-10-15)24-14-18(21(27)31-7-3)22(28)32-8-4/h9-14,23-24H,5-8H2,1-4H3
InChIKeyLBJTXJHVTNBYDV-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.53
Rot. Bonds12

About diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate

diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate (PubChem CID 2839461) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
PubChem CID2839461
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Namediethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(NC=C(C(=O)OCC)C(=O)OCC)cc1)C(=O)OCC
InChIInChI=1S/C22H28N2O8/c1-5-29-19(25)17(20(26)30-6-2)13-23-15-9-11-16(12-10-15)24-14-18(21(27)31-7-3)22(28)32-8-4/h9-14,23-24H,5-8H2,1-4H3
InChIKeyLBJTXJHVTNBYDV-UHFFFAOYSA-N
XLogP2.53
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
CID 15462229
diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868
diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate
CID 86628012
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
CID 2485674
diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate
CID 15050596
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802
diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate
CID 58678039
diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate
CID 16639528
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate
CID 70418167

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate (CID 2839461) is diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(NC=C(C(=O)OCC)C(=O)OCC)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate?
The InChIKey is LBJTXJHVTNBYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8/c1-5-29-19(25)17(20(26)30-6-2)13-23-15-9-11-16(12-10-15)24-14-18(21(27)31-7-3)22(28)32-8-4/h9-14,23-24H,5-8H2,1-4H3.
What are the key properties of diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate?
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate has a molecular weight of 448.47 g/mol, XLogP of 2.53, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate is sourced from PubChem (CID 2839461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).