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

C24H16N4O3 — CID 137207578

IUPACmethyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1c(O)c2ccccc2c2nc(C#N)c(C#N)nc12
InChIInChI=1S/C24H16N4O3/c1-31-20(29)11-17(14-7-3-2-4-8-14)21-23-22(27-18(12-25)19(13-26)28-23)15-9-5-6-10-16(15)24(21)30/h2-10,17,30H,11H2,1H3
InChIKeySQIIBTAPZPSGQW-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.93
Rot. Bonds4

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

methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-phenylpropanoate (PubChem CID 137207578) has the molecular formula C24H16N4O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-phenylpropanoate
PubChem CID137207578
Molecular FormulaC24H16N4O3
Molecular Weight408.42 g/mol
Exact Mass408.12
IUPAC Namemethyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1c(O)c2ccccc2c2nc(C#N)c(C#N)nc12
InChIInChI=1S/C24H16N4O3/c1-31-20(29)11-17(14-7-3-2-4-8-14)21-23-22(27-18(12-25)19(13-26)28-23)15-9-5-6-10-16(15)24(21)30/h2-10,17,30H,11H2,1H3
InChIKeySQIIBTAPZPSGQW-UHFFFAOYSA-N
XLogP3.93
TPSA119.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-(4-methylphenyl)propanoate
CID 137207579
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl (3S)-3-(5-hydroxy-2,1,3-benzothiadiazol-4-yl)-3-phenylpropanoate
CID 136811412
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 3-(4-iodophenyl)-3-phenylpropanoate
CID 23729956
methyl 3-[hydroxy(diphenyl)silyl]-3-phenylpropanoate
CID 10498884
methyl 3-(3,5-difluorophenyl)-3-phenylpropanoate
CID 175534287
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
ethyl 3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-phenylpropanoate
CID 91972743
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-phenylpropanoate?
The IUPAC name of methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-phenylpropanoate (CID 137207578) is methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-phenylpropanoate is COC(=O)CC(c1ccccc1)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-phenylpropanoate?
The InChIKey is SQIIBTAPZPSGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O3/c1-31-20(29)11-17(14-7-3-2-4-8-14)21-23-22(27-18(12-25)19(13-26)28-23)15-9-5-6-10-16(15)24(21)30/h2-10,17,30H,11H2,1H3.
What are the key properties of methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-phenylpropanoate?
methyl 3-(2,3-dicyano-6-hydroxybenzo[f]quinoxalin-5-yl)-3-phenylpropanoate has a molecular weight of 408.42 g/mol, XLogP of 3.93, 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-phenylpropanoate is sourced from PubChem (CID 137207578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).