2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol

C20H27N3O — CID 51055697

IUPAC2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol
SMILESCC(C)(C)c1cc(N2Nc3ccccc3N2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H27N3O/c1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23/h7-12,21-22,24H,1-6H3
InChIKeyDISILMJZTGTMSG-UHFFFAOYSA-N
MW325.46 g/mol
LogP5.16
Rot. Bonds1

About 2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol

2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol (PubChem CID 51055697) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol
PubChem CID51055697
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol
SMILESCC(C)(C)c1cc(N2Nc3ccccc3N2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H27N3O/c1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23/h7-12,21-22,24H,1-6H3
InChIKeyDISILMJZTGTMSG-UHFFFAOYSA-N
XLogP5.16
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.46
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol?
The IUPAC name of 2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol (CID 51055697) is 2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol?
The canonical SMILES for 2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol is CC(C)(C)c1cc(N2Nc3ccccc3N2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol?
The InChIKey is DISILMJZTGTMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23/h7-12,21-22,24H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol?
2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol has a molecular weight of 325.46 g/mol, XLogP of 5.16, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(1,3-dihydrobenzotriazol-2-yl)phenol is sourced from PubChem (CID 51055697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).