methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate

C22H15BrN2O2 — CID 132502729

IUPACmethyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1-c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C22H15BrN2O2/c1-27-22(26)17-13-15(23)11-12-16(17)21-20(14-7-3-2-4-8-14)24-18-9-5-6-10-19(18)25-21/h2-13H,1H3
InChIKeyFOKKWXCBCNBZCD-UHFFFAOYSA-N
MW419.28 g/mol
LogP5.51
Rot. Bonds3

About methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate

methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate (PubChem CID 132502729) has the molecular formula C22H15BrN2O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate
PubChem CID132502729
Molecular FormulaC22H15BrN2O2
Molecular Weight419.28 g/mol
Exact Mass418.03
IUPAC Namemethyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1-c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C22H15BrN2O2/c1-27-22(26)17-13-15(23)11-12-16(17)21-20(14-7-3-2-4-8-14)24-18-9-5-6-10-19(18)25-21/h2-13H,1H3
InChIKeyFOKKWXCBCNBZCD-UHFFFAOYSA-N
XLogP5.51
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.28
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dibromophenyl)-3-phenylquinoxaline
CID 101356816
methyl 5-bromo-2-fluoro-3-phenylbenzoate
CID 164891347
ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate
CID 144844652
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
methyl 3-bromophenanthrene-9-carboxylate
CID 15646920
methyl 6-bromo-2-pyridin-4-ylquinoline-4-carboxylate
CID 17255626
methyl 2,3-diphenylquinoline-6-carboxylate
CID 154585293
methyl 2-(12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3(8),4,6,9,13,15,17,19(23),20-undecaen-6-yl)-5-bromobenzoate
CID 134436868
methyl 3-phenyl-1,4-benzothiazin-1-ium-2-carboxylate
CID 21240753
methyl 4-(3-phenylquinoxalin-2-yl)oxybenzoate
CID 100921620
methyl 2-amino-4-phenylquinazoline-5-carboxylate
CID 174554853
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate?
The IUPAC name of methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate (CID 132502729) is methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate.
What is the SMILES notation for methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate?
The canonical SMILES for methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate is COC(=O)c1cc(Br)ccc1-c1nc2ccccc2nc1-c1ccccc1.
What is the InChIKey of methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate?
The InChIKey is FOKKWXCBCNBZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O2/c1-27-22(26)17-13-15(23)11-12-16(17)21-20(14-7-3-2-4-8-14)24-18-9-5-6-10-19(18)25-21/h2-13H,1H3.
What are the key properties of methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate?
methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate has a molecular weight of 419.28 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(3-phenylquinoxalin-2-yl)benzoate is sourced from PubChem (CID 132502729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).