3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole

C41H51NO2 — CID 159379505

IUPAC3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3ccccc3-c3ccccc3)nc2c1.CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
InChIInChI=1S/C27H29NO.C14H22O/c1-26(2,3)19-16-22(27(4,5)6)24-23(17-19)28-25(29-24)21-15-11-10-14-20(21)18-12-8-7-9-13-18;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-17H,1-6H3;7-9,15H,1-6H3
InChIKeyLKSMMJUDGAQRTC-UHFFFAOYSA-N
MW589.86 g/mol
LogP11.74
Rot. Bonds2

About 3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole

3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole (PubChem CID 159379505) has the molecular formula C41H51NO2 and a molecular weight of 589.86 g/mol. Its IUPAC name is 3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole
PubChem CID159379505
Molecular FormulaC41H51NO2
Molecular Weight589.86 g/mol
Exact Mass589.39
IUPAC Name3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3ccccc3-c3ccccc3)nc2c1.CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
InChIInChI=1S/C27H29NO.C14H22O/c1-26(2,3)19-16-22(27(4,5)6)24-23(17-19)28-25(29-24)21-15-11-10-14-20(21)18-12-8-7-9-13-18;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-17H,1-6H3;7-9,15H,1-6H3
InChIKeyLKSMMJUDGAQRTC-UHFFFAOYSA-N
XLogP11.74
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.86
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228523
5,7-ditert-butyl-2-cyclopropyl-1,3-benzoxazole;3,5-ditert-butylphenol
CID 159813342
5,7-ditert-butyl-2-chloro-1,3-benzoxazole
CID 63488344
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
(5,7-ditert-butyl-1,3-benzoxazol-2-yl)methanol
CID 139136989
7-tert-butyl-2-phenyl-1,3-benzoxazole
CID 175772707
6,8-ditert-butyl-3-phenylchromen-2-one
CID 26967072
6,8-ditert-butyl-3-(phenylmethoxymethyl)-1,4-benzoxazin-2-one
CID 126655784
1,5-ditert-butyl-2-methyl-3-phenylbenzene
CID 171424873
2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929
2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol
CID 168832391
1,4-ditert-butyl-2-(2-phenylphenyl)benzene
CID 174563257

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole?
The IUPAC name of 3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole (CID 159379505) is 3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole?
The canonical SMILES for 3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole is CC(C)(C)c1cc(C(C)(C)C)c2oc(-c3ccccc3-c3ccccc3)nc2c1.CC(C)(C)c1cc(O)cc(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole?
The InChIKey is LKSMMJUDGAQRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO.C14H22O/c1-26(2,3)19-16-22(27(4,5)6)24-23(17-19)28-25(29-24)21-15-11-10-14-20(21)18-12-8-7-9-13-18;1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-17H,1-6H3;7-9,15H,1-6H3.
What are the key properties of 3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole?
3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole has a molecular weight of 589.86 g/mol, XLogP of 11.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butylphenol;5,7-ditert-butyl-2-(2-phenylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 159379505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).