diethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate

C28H25N3O4 — CID 15192733

IUPACdiethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)OCC
InChIInChI=1S/C28H25N3O4/c1-3-34-27(32)22(28(33)35-4-2)18-29-21-15-16-23-24(17-21)31-26(20-13-9-6-10-14-20)25(30-23)19-11-7-5-8-12-19/h5-18,29H,3-4H2,1-2H3
InChIKeyBELDZATWJNOPJG-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.39
Rot. Bonds8

About diethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate

diethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate (PubChem CID 15192733) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is diethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate
PubChem CID15192733
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Namediethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)OCC
InChIInChI=1S/C28H25N3O4/c1-3-34-27(32)22(28(33)35-4-2)18-29-21-15-16-23-24(17-21)31-26(20-13-9-6-10-14-20)25(30-23)19-11-7-5-8-12-19/h5-18,29H,3-4H2,1-2H3
InChIKeyBELDZATWJNOPJG-UHFFFAOYSA-N
XLogP5.39
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate (CID 15192733) is diethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate?
The InChIKey is BELDZATWJNOPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-3-34-27(32)22(28(33)35-4-2)18-29-21-15-16-23-24(17-21)31-26(20-13-9-6-10-14-20)25(30-23)19-11-7-5-8-12-19/h5-18,29H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate?
diethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate has a molecular weight of 467.53 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2,3-diphenylquinoxalin-6-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 15192733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).