dimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate

C28H22N2O4 — CID 15941873

IUPACdimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate
SMILESCOC(=O)/C=C(C(=O)OC)/C(=C/c1nc2ccccc2nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C28H22N2O4/c1-33-26(31)18-22(28(32)34-2)21(19-11-5-3-6-12-19)17-25-27(20-13-7-4-8-14-20)30-24-16-10-9-15-23(24)29-25/h3-18H,1-2H3/b21-17+,22-18-
InChIKeyZEGHTUPHNYLPNJ-CAFBOWOJSA-N
MW450.49 g/mol
LogP5.11
Rot. Bonds6

About dimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate

dimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate (PubChem CID 15941873) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is dimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate
PubChem CID15941873
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Namedimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate
SMILESCOC(=O)/C=C(C(=O)OC)/C(=C/c1nc2ccccc2nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C28H22N2O4/c1-33-26(31)18-22(28(32)34-2)21(19-11-5-3-6-12-19)17-25-27(20-13-7-4-8-14-20)30-24-16-10-9-15-23(24)29-25/h3-18H,1-2H3/b21-17+,22-18-
InChIKeyZEGHTUPHNYLPNJ-CAFBOWOJSA-N
XLogP5.11
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl phenazine-1-carboxylate
CID 602126
Methyl 2,3-bis(4-fluorophenyl)quinoxaline-6-carboxylate
CID 5055731
Methyl 9-methylphenazine-1-carboxylate
CID 21678167
Dimethyl Phenazine-1,6-dicarboxylate
CID 10756325
Ethyl 2-[4-[ethyl-[[3-phenyl-7-(trifluoromethyl)quinoxalin-2-yl]methyl]amino]phenyl]acetate
CID 76328899
Methyl 2,3-diphenylquinoxaline-6-carboxylate
CID 4572650
Dimethyl 4-(2,3-diphenylquinoxalin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14566762
8-(7-Methyl-3-octylquinoxalin-2-yl)octanoic acid
CID 53321943
Methyl 7-(3-phenylpropanoyl)phenazine-1-carboxylate
CID 76318703
Methyl 7-(cyclohexanecarbonyl)phenazine-1-carboxylate
CID 76318705
Methyl 6-acetylphenazine-1-carboxylate
CID 76325967
Methyl 6-(3-phenylpropanoyl)phenazine-1-carboxylate
CID 76333198

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate (CID 15941873) is dimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate is COC(=O)/C=C(C(=O)OC)/C(=C/c1nc2ccccc2nc1-c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate?
The InChIKey is ZEGHTUPHNYLPNJ-CAFBOWOJSA-N. The full InChI is InChI=1S/C28H22N2O4/c1-33-26(31)18-22(28(32)34-2)21(19-11-5-3-6-12-19)17-25-27(20-13-7-4-8-14-20)30-24-16-10-9-15-23(24)29-25/h3-18H,1-2H3/b21-17+,22-18-.
What are the key properties of dimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate?
dimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate has a molecular weight of 450.49 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[(E)-1-phenyl-2-(3-phenylquinoxalin-2-yl)ethenyl]but-2-enedioate is sourced from PubChem (CID 15941873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).