3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol

C25H35N3O — CID 67009973

IUPAC3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol
SMILESCCCCCCCCCCCCc1c(O)ccc(C)c1-c1cccc2n[nH]nc12
InChIInChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-12-14-20-23(29)18-17-19(2)24(20)21-15-13-16-22-25(21)27-28-26-22/h13,15-18,29H,3-12,14H2,1-2H3,(H,26,27,28)
InChIKeyYYXNKZKJOGOSAM-UHFFFAOYSA-N
MW393.58 g/mol
LogP7.10
Rot. Bonds12

About 3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol

3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol (PubChem CID 67009973) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol.

Molecular Properties

Compound Name3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol
PubChem CID67009973
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol
SMILESCCCCCCCCCCCCc1c(O)ccc(C)c1-c1cccc2n[nH]nc12
InChIInChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-12-14-20-23(29)18-17-19(2)24(20)21-15-13-16-22-25(21)27-28-26-22/h13,15-18,29H,3-12,14H2,1-2H3,(H,26,27,28)
InChIKeyYYXNKZKJOGOSAM-UHFFFAOYSA-N
XLogP7.10
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol?
The IUPAC name of 3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol (CID 67009973) is 3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol.
What is the SMILES notation for 3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol?
The canonical SMILES for 3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol is CCCCCCCCCCCCc1c(O)ccc(C)c1-c1cccc2n[nH]nc12.
What is the InChIKey of 3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol?
The InChIKey is YYXNKZKJOGOSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-12-14-20-23(29)18-17-19(2)24(20)21-15-13-16-22-25(21)27-28-26-22/h13,15-18,29H,3-12,14H2,1-2H3,(H,26,27,28).
What are the key properties of 3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol?
3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol has a molecular weight of 393.58 g/mol, XLogP of 7.10, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazol-4-yl)-2-dodecyl-4-methylphenol is sourced from PubChem (CID 67009973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).