2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole

C23H28N4O — CID 3709135

IUPAC2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole
SMILESCCCCCCCCC(C)(c1nc2ccccc2o1)n1nnc2ccccc21
InChIInChI=1S/C23H28N4O/c1-3-4-5-6-7-12-17-23(2,22-24-19-14-9-11-16-21(19)28-22)27-20-15-10-8-13-18(20)25-26-27/h8-11,13-16H,3-7,12,17H2,1-2H3
InChIKeyAIAXVPIMNHNAAK-UHFFFAOYSA-N
MW376.50 g/mol
LogP6.09
Rot. Bonds9

About 2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole

2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole (PubChem CID 3709135) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole
PubChem CID3709135
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole
SMILESCCCCCCCCC(C)(c1nc2ccccc2o1)n1nnc2ccccc21
InChIInChI=1S/C23H28N4O/c1-3-4-5-6-7-12-17-23(2,22-24-19-14-9-11-16-21(19)28-22)27-20-15-10-8-13-18(20)25-26-27/h8-11,13-16H,3-7,12,17H2,1-2H3
InChIKeyAIAXVPIMNHNAAK-UHFFFAOYSA-N
XLogP6.09
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole (CID 3709135) is 2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole is CCCCCCCCC(C)(c1nc2ccccc2o1)n1nnc2ccccc21.
What is the InChIKey of 2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole?
The InChIKey is AIAXVPIMNHNAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-3-4-5-6-7-12-17-23(2,22-24-19-14-9-11-16-21(19)28-22)27-20-15-10-8-13-18(20)25-26-27/h8-11,13-16H,3-7,12,17H2,1-2H3.
What are the key properties of 2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole?
2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole has a molecular weight of 376.50 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 3709135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).