2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol

C22H28ClN3O — CID 150200009

IUPAC2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(-c2ccc3n[nH]nc3c2Cl)c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C22H28ClN3O/c1-7-21(3,4)13-11-15(20(27)16(12-13)22(5,6)8-2)14-9-10-17-19(18(14)23)25-26-24-17/h9-12,27H,7-8H2,1-6H3,(H,24,25,26)
InChIKeyFPGOLCQAXYFJOO-UHFFFAOYSA-N
MW385.94 g/mol
LogP6.36
Rot. Bonds5

About 2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol

2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol (PubChem CID 150200009) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol.

Molecular Properties

Compound Name2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol
PubChem CID150200009
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(-c2ccc3n[nH]nc3c2Cl)c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C22H28ClN3O/c1-7-21(3,4)13-11-15(20(27)16(12-13)22(5,6)8-2)14-9-10-17-19(18(14)23)25-26-24-17/h9-12,27H,7-8H2,1-6H3,(H,24,25,26)
InChIKeyFPGOLCQAXYFJOO-UHFFFAOYSA-N
XLogP6.36
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol?
The IUPAC name of 2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol (CID 150200009) is 2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol.
What is the SMILES notation for 2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol?
The canonical SMILES for 2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol is CCC(C)(C)c1cc(-c2ccc3n[nH]nc3c2Cl)c(O)c(C(C)(C)CC)c1.
What is the InChIKey of 2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol?
The InChIKey is FPGOLCQAXYFJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-7-21(3,4)13-11-15(20(27)16(12-13)22(5,6)8-2)14-9-10-17-19(18(14)23)25-26-24-17/h9-12,27H,7-8H2,1-6H3,(H,24,25,26).
What are the key properties of 2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol?
2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol has a molecular weight of 385.94 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2H-benzotriazol-5-yl)-4,6-bis(2-methylbutan-2-yl)phenol is sourced from PubChem (CID 150200009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).