methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate

C25H18N4O3 — CID 137207579

IUPACmethyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(C)cc1)c1c(O)c2ccccc2c2nc(C#N)c(C#N)nc12
InChIInChI=1S/C25H18N4O3/c1-14-7-9-15(10-8-14)18(11-21(30)32-2)22-24-23(28-19(12-26)20(13-27)29-24)16-5-3-4-6-17(16)25(22)31/h3-10,18,31H,11H2,1-2H3
InChIKeyGYPUIMPVWHMFSG-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.24
Rot. Bonds4

About methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate

methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate (PubChem CID 137207579) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate
PubChem CID137207579
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC Namemethyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(C)cc1)c1c(O)c2ccccc2c2nc(C#N)c(C#N)nc12
InChIInChI=1S/C25H18N4O3/c1-14-7-9-15(10-8-14)18(11-21(30)32-2)22-24-23(28-19(12-26)20(13-27)29-24)16-5-3-4-6-17(16)25(22)31/h3-10,18,31H,11H2,1-2H3
InChIKeyGYPUIMPVWHMFSG-UHFFFAOYSA-N
XLogP4.24
TPSA119.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate 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 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-phenylpropanoate
CID 137207578
dimethyl 2-[3-[3-methoxy-1-(4-methylphenyl)-3-oxopropyl]-1-methylindol-2-yl]propanedioate
CID 135059534
methyl (3S)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375267
methyl (3R)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375266
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate
CID 136811412
methyl 3-(4-iodophenyl)-3-phenylpropanoate
CID 23729956
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 124878236

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate (CID 137207579) is methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate is COC(=O)CC(c1ccc(C)cc1)c1c(O)c2ccccc2c2nc(C#N)c(C#N)nc12.
What is the InChIKey of methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate?
The InChIKey is GYPUIMPVWHMFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3/c1-14-7-9-15(10-8-14)18(11-21(30)32-2)22-24-23(28-19(12-26)20(13-27)29-24)16-5-3-4-6-17(16)25(22)31/h3-10,18,31H,11H2,1-2H3.
What are the key properties of methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate?
methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate has a molecular weight of 422.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 137207579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).