methyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate

C26H24N2O2 — CID 71817839

IUPACmethyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate
SMILESCOC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2cnc3ccccc3n2)c1
InChIInChI=1S/C26H24N2O2/c1-26(2,3)21-11-9-17(10-12-21)18-13-19(15-20(14-18)25(29)30-4)24-16-27-22-7-5-6-8-23(22)28-24/h5-16H,1-4H3
InChIKeyXFPVONMWFKVANT-UHFFFAOYSA-N
MW396.49 g/mol
LogP6.05
Rot. Bonds3

About methyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate

methyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate (PubChem CID 71817839) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate
PubChem CID71817839
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Namemethyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate
SMILESCOC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2cnc3ccccc3n2)c1
InChIInChI=1S/C26H24N2O2/c1-26(2,3)21-11-9-17(10-12-21)18-13-19(15-20(14-18)25(29)30-4)24-16-27-22-7-5-6-8-23(22)28-24/h5-16H,1-4H3
InChIKeyXFPVONMWFKVANT-UHFFFAOYSA-N
XLogP6.05
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate?
The IUPAC name of methyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate (CID 71817839) is methyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate.
What is the SMILES notation for methyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate?
The canonical SMILES for methyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate is COC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2cnc3ccccc3n2)c1.
What is the InChIKey of methyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate?
The InChIKey is XFPVONMWFKVANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-26(2,3)21-11-9-17(10-12-21)18-13-19(15-20(14-18)25(29)30-4)24-16-27-22-7-5-6-8-23(22)28-24/h5-16H,1-4H3.
What are the key properties of methyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate?
methyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate has a molecular weight of 396.49 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-tert-butylphenyl)-5-quinoxalin-2-ylbenzoate is sourced from PubChem (CID 71817839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).