methyl 4-(3-phenylquinoxalin-2-yl)benzoate

C22H16N2O2 — CID 51040456

IUPACmethyl 4-(3-phenylquinoxalin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C22H16N2O2/c1-26-22(25)17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)23-18-9-5-6-10-19(18)24-21/h2-14H,1H3
InChIKeyCXUCYJHWMGHJNH-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.75
Rot. Bonds3

About methyl 4-(3-phenylquinoxalin-2-yl)benzoate

methyl 4-(3-phenylquinoxalin-2-yl)benzoate (PubChem CID 51040456) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 4-(3-phenylquinoxalin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-phenylquinoxalin-2-yl)benzoate
PubChem CID51040456
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Namemethyl 4-(3-phenylquinoxalin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C22H16N2O2/c1-26-22(25)17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)23-18-9-5-6-10-19(18)24-21/h2-14H,1H3
InChIKeyCXUCYJHWMGHJNH-UHFFFAOYSA-N
XLogP4.75
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Neocinchophen
CID 68089
2-([1,1'-Biphenyl]-4-yl)quinoline-4-carboxylic Acid
CID 2063288
Brequinar Sodium
CID 23663964
2,3-Diphenylquinoxaline-6-carboxylic acid
CID 629852
Saphenic acid methyl ester
CID 443634
2-(4-Cyclohexylphenyl)quinoline-4-carboxylic acid
CID 1830299
2-(4-Methylphenyl)quinoline-4-carboxylic acid
CID 621867
(3-Acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
CID 3825655
Ethyl 2,3-dimethylquinoxaline-6-carboxylate
CID 2826621
Propan-2-yl phenazine-2-carboxylate
CID 3767092
2-(4-Isopropylphenyl)quinoline-4-carboxylic acid
CID 623973
9-Acridinecarboxylic acid, methyl ester
CID 21211

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-phenylquinoxalin-2-yl)benzoate?
The IUPAC name of methyl 4-(3-phenylquinoxalin-2-yl)benzoate (CID 51040456) is methyl 4-(3-phenylquinoxalin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(3-phenylquinoxalin-2-yl)benzoate?
The canonical SMILES for methyl 4-(3-phenylquinoxalin-2-yl)benzoate is COC(=O)c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-(3-phenylquinoxalin-2-yl)benzoate?
The InChIKey is CXUCYJHWMGHJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c1-26-22(25)17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)23-18-9-5-6-10-19(18)24-21/h2-14H,1H3.
What are the key properties of methyl 4-(3-phenylquinoxalin-2-yl)benzoate?
methyl 4-(3-phenylquinoxalin-2-yl)benzoate has a molecular weight of 340.38 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-phenylquinoxalin-2-yl)benzoate is sourced from PubChem (CID 51040456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).