2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole

C31H34N2O2 — CID 71023593

IUPAC2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole
SMILESCCC(C)(C)c1nc2ccc(-c3ccc4nc(-c5ccc(C(C)(C)CC)c(C)c5)oc4c3)cc2o1
InChIInChI=1S/C31H34N2O2/c1-8-30(4,5)23-13-10-22(16-19(23)3)28-32-24-14-11-20(17-26(24)34-28)21-12-15-25-27(18-21)35-29(33-25)31(6,7)9-2/h10-18H,8-9H2,1-7H3
InChIKeyBIEIMFJGTKEPBM-UHFFFAOYSA-N
MW466.63 g/mol
LogP8.99
Rot. Bonds6

About 2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole

2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole (PubChem CID 71023593) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole
PubChem CID71023593
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Name2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole
SMILESCCC(C)(C)c1nc2ccc(-c3ccc4nc(-c5ccc(C(C)(C)CC)c(C)c5)oc4c3)cc2o1
InChIInChI=1S/C31H34N2O2/c1-8-30(4,5)23-13-10-22(16-19(23)3)28-32-24-14-11-20(17-26(24)34-28)21-12-15-25-27(18-21)35-29(33-25)31(6,7)9-2/h10-18H,8-9H2,1-7H3
InChIKeyBIEIMFJGTKEPBM-UHFFFAOYSA-N
XLogP8.99
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole?
The IUPAC name of 2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole (CID 71023593) is 2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole?
The canonical SMILES for 2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole is CCC(C)(C)c1nc2ccc(-c3ccc4nc(-c5ccc(C(C)(C)CC)c(C)c5)oc4c3)cc2o1.
What is the InChIKey of 2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole?
The InChIKey is BIEIMFJGTKEPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2/c1-8-30(4,5)23-13-10-22(16-19(23)3)28-32-24-14-11-20(17-26(24)34-28)21-12-15-25-27(18-21)35-29(33-25)31(6,7)9-2/h10-18H,8-9H2,1-7H3.
What are the key properties of 2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole?
2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole has a molecular weight of 466.63 g/mol, XLogP of 8.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-6-[2-[3-methyl-4-(2-methylbutan-2-yl)phenyl]-1,3-benzoxazol-6-yl]-1,3-benzoxazole is sourced from PubChem (CID 71023593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).