(5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol

C48H69N3O6 — CID 139136989

IUPAC(5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(CO)nc2c1.CC(C)(C)c1cc(C(C)(C)C)c2oc(CO)nc2c1.CC(C)(C)c1cc(C(C)(C)C)c2oc(CO)nc2c1
InChIInChI=1S/3C16H23NO2/c3*1-15(2,3)10-7-11(16(4,5)6)14-12(8-10)17-13(9-18)19-14/h3*7-8,18H,9H2,1-6H3
InChIKeyNUVXTGJFWDPQCN-UHFFFAOYSA-N
MW784.09 g/mol
LogP11.75
Rot. Bonds3

About (5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol

(5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol (PubChem CID 139136989) has the molecular formula C48H69N3O6 and a molecular weight of 784.09 g/mol. Its IUPAC name is (5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol.

Molecular Properties

Compound Name(5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol
PubChem CID139136989
Molecular FormulaC48H69N3O6
Molecular Weight784.09 g/mol
Exact Mass783.52
IUPAC Name(5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(CO)nc2c1.CC(C)(C)c1cc(C(C)(C)C)c2oc(CO)nc2c1.CC(C)(C)c1cc(C(C)(C)C)c2oc(CO)nc2c1
InChIInChI=1S/3C16H23NO2/c3*1-15(2,3)10-7-11(16(4,5)6)14-12(8-10)17-13(9-18)19-14/h3*7-8,18H,9H2,1-6H3
InChIKeyNUVXTGJFWDPQCN-UHFFFAOYSA-N
XLogP11.75
TPSA138.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.09
LogP ≤ 511.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Benzoxazole, 2-(4-(2-(4-(2-benzoxazolyl)phenyl)ethenyl)phenyl)-5-methyl-
CID 5761588
4,4'-Bis(5-methyl-2-benzoxazolyl)stilbene
CID 6436901
US11572366, Example 12
CID 129137940
5-Methyl-2-[4-[2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
CID 102253
2-[4-[2-[4-(2-Benzoxazolyl)phenyl]ethenyl]phenyl]-5-methylbenzoxazole
CID 111052
CID 10864994
CID 10864994
2-(4-(2-((1,1'-Biphenyl)-4-yl)vinyl)phenyl)-5,7-dimethylbenzoxazole
CID 6441624
5,7-Ditert-butyl-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole
CID 16727566
(E)-1,2-bis(4-(5-(2,4,4-trimethylpentan-2-yl)benzo[d]oxazol-2-yl)phenyl)ethene
CID 107594
2,2'-(Vinylenedi-p-phenylene)bis[5-tert-butylbenzoxazole]
CID 6436902
Benzoxazole, 2,2a(2)-(1,2-ethenediyldi-4,1-phenylene)bis[5-ethyl-
CID 78410911
5,7-Di-tert-butyl-2-phenylbenzo[d]oxazole
CID 14220920

Frequently Asked Questions

What is the IUPAC name of (5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol?
The IUPAC name of (5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol (CID 139136989) is (5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol.
What is the SMILES notation for (5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol?
The canonical SMILES for (5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol is CC(C)(C)c1cc(C(C)(C)C)c2oc(CO)nc2c1.CC(C)(C)c1cc(C(C)(C)C)c2oc(CO)nc2c1.CC(C)(C)c1cc(C(C)(C)C)c2oc(CO)nc2c1.
What is the InChIKey of (5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol?
The InChIKey is NUVXTGJFWDPQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H23NO2/c3*1-15(2,3)10-7-11(16(4,5)6)14-12(8-10)17-13(9-18)19-14/h3*7-8,18H,9H2,1-6H3.
What are the key properties of (5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol?
(5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol has a molecular weight of 784.09 g/mol, XLogP of 11.75, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol is sourced from PubChem (CID 139136989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).