5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine

C25H28N2O — CID 59572914

IUPAC5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)Oc1cnc(C)cc1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C25H28N2O/c1-15-8-9-20-22(10-15)28-23-14-26-18(4)13-21(23)27(20)24-16(2)11-19(12-17(24)3)25(5,6)7/h8-14H,1-7H3
InChIKeyZKGNYRQJPLLIKH-UHFFFAOYSA-N
MW372.51 g/mol
LogP7.19
Rot. Bonds1

About 5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine

5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine (PubChem CID 59572914) has the molecular formula C25H28N2O and a molecular weight of 372.51 g/mol. Its IUPAC name is 5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine.

Molecular Properties

Compound Name5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine
PubChem CID59572914
Molecular FormulaC25H28N2O
Molecular Weight372.51 g/mol
Exact Mass372.22
IUPAC Name5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)Oc1cnc(C)cc1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C25H28N2O/c1-15-8-9-20-22(10-15)28-23-14-26-18(4)13-21(23)27(20)24-16(2)11-19(12-17(24)3)25(5,6)7/h8-14H,1-7H3
InChIKeyZKGNYRQJPLLIKH-UHFFFAOYSA-N
XLogP7.19
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine?
The IUPAC name of 5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine (CID 59572914) is 5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine.
What is the SMILES notation for 5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine?
The canonical SMILES for 5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine is Cc1ccc2c(c1)Oc1cnc(C)cc1N2c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine?
The InChIKey is ZKGNYRQJPLLIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O/c1-15-8-9-20-22(10-15)28-23-14-26-18(4)13-21(23)27(20)24-16(2)11-19(12-17(24)3)25(5,6)7/h8-14H,1-7H3.
What are the key properties of 5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine?
5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine has a molecular weight of 372.51 g/mol, XLogP of 7.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylpyrido[3,4-b][1,4]benzoxazine is sourced from PubChem (CID 59572914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).