ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate

C26H20N4O2 — CID 15192373

IUPACethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C26H20N4O2/c1-2-32-26(31)20(16-27)17-28-21-13-14-22-23(15-21)30-25(19-11-7-4-8-12-19)24(29-22)18-9-5-3-6-10-18/h3-15,17,28H,2H2,1H3/b20-17+
InChIKeyVHMVXMKSHSGHGK-LVZFUZTISA-N
MW420.47 g/mol
LogP5.35
Rot. Bonds6

About ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate

ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate (PubChem CID 15192373) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate
PubChem CID15192373
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Nameethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C26H20N4O2/c1-2-32-26(31)20(16-27)17-28-21-13-14-22-23(15-21)30-25(19-11-7-4-8-12-19)24(29-22)18-9-5-3-6-10-18/h3-15,17,28H,2H2,1H3/b20-17+
InChIKeyVHMVXMKSHSGHGK-LVZFUZTISA-N
XLogP5.35
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate
CID 8811294
ethyl (E)-3-[(2-tert-butyl-3H-benzimidazol-5-yl)amino]-2-cyanoprop-2-enoate
CID 8812284
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 17197549
ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate
CID 165344492
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
CID 70633577
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate (CID 15192373) is ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate?
The InChIKey is VHMVXMKSHSGHGK-LVZFUZTISA-N. The full InChI is InChI=1S/C26H20N4O2/c1-2-32-26(31)20(16-27)17-28-21-13-14-22-23(15-21)30-25(19-11-7-4-8-12-19)24(29-22)18-9-5-3-6-10-18/h3-15,17,28H,2H2,1H3/b20-17+.
What are the key properties of ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate has a molecular weight of 420.47 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate is sourced from PubChem (CID 15192373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).