2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol

C24H31N3O — CID 22758320

IUPAC2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol
SMILESCCC(C)c1cc(C2CCCCCCC2)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C24H31N3O/c1-3-17(2)19-15-20(18-11-7-5-4-6-8-12-18)24(28)23(16-19)27-25-21-13-9-10-14-22(21)26-27/h9-10,13-18,28H,3-8,11-12H2,1-2H3
InChIKeyCDWWRRNBGBMDHN-UHFFFAOYSA-N
MW377.53 g/mol
LogP6.47
Rot. Bonds4

About 2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol

2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol (PubChem CID 22758320) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol
PubChem CID22758320
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol
SMILESCCC(C)c1cc(C2CCCCCCC2)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C24H31N3O/c1-3-17(2)19-15-20(18-11-7-5-4-6-8-12-18)24(28)23(16-19)27-25-21-13-9-10-14-22(21)26-27/h9-10,13-18,28H,3-8,11-12H2,1-2H3
InChIKeyCDWWRRNBGBMDHN-UHFFFAOYSA-N
XLogP6.47
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol?
The IUPAC name of 2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol (CID 22758320) is 2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol is CCC(C)c1cc(C2CCCCCCC2)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol?
The InChIKey is CDWWRRNBGBMDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-3-17(2)19-15-20(18-11-7-5-4-6-8-12-18)24(28)23(16-19)27-25-21-13-9-10-14-22(21)26-27/h9-10,13-18,28H,3-8,11-12H2,1-2H3.
What are the key properties of 2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol?
2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol has a molecular weight of 377.53 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol is sourced from PubChem (CID 22758320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).