4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol

C25H27N3O — CID 14204976

IUPAC4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
SMILESCC(C)(C)c1ccc(O)c(-n2nc3ccc(C(C)(C)c4ccccc4)cc3n2)c1
InChIInChI=1S/C25H27N3O/c1-24(2,3)18-12-14-23(29)22(16-18)28-26-20-13-11-19(15-21(20)27-28)25(4,5)17-9-7-6-8-10-17/h6-16,29H,1-5H3
InChIKeyGUJQUBDVZSFXDR-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.75
Rot. Bonds3

About 4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol

4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol (PubChem CID 14204976) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
PubChem CID14204976
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
SMILESCC(C)(C)c1ccc(O)c(-n2nc3ccc(C(C)(C)c4ccccc4)cc3n2)c1
InChIInChI=1S/C25H27N3O/c1-24(2,3)18-12-14-23(29)22(16-18)28-26-20-13-11-19(15-21(20)27-28)25(4,5)17-9-7-6-8-10-17/h6-16,29H,1-5H3
InChIKeyGUJQUBDVZSFXDR-UHFFFAOYSA-N
XLogP5.75
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol?
The IUPAC name of 4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol (CID 14204976) is 4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol is CC(C)(C)c1ccc(O)c(-n2nc3ccc(C(C)(C)c4ccccc4)cc3n2)c1.
What is the InChIKey of 4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol?
The InChIKey is GUJQUBDVZSFXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-24(2,3)18-12-14-23(29)22(16-18)28-26-20-13-11-19(15-21(20)27-28)25(4,5)17-9-7-6-8-10-17/h6-16,29H,1-5H3.
What are the key properties of 4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol?
4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol has a molecular weight of 385.51 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol is sourced from PubChem (CID 14204976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).