1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol

C23H25N3O — CID 15062139

IUPAC1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol
SMILESCCCCCCC(c1c(O)ccc2ccccc12)n1nc2ccccc2n1
InChIInChI=1S/C23H25N3O/c1-2-3-4-5-14-21(26-24-19-12-8-9-13-20(19)25-26)23-18-11-7-6-10-17(18)15-16-22(23)27/h6-13,15-16,21,27H,2-5,14H2,1H3
InChIKeyBGZLAIZMLFNHPF-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.85
Rot. Bonds7

About 1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol

1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol (PubChem CID 15062139) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol
PubChem CID15062139
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol
SMILESCCCCCCC(c1c(O)ccc2ccccc12)n1nc2ccccc2n1
InChIInChI=1S/C23H25N3O/c1-2-3-4-5-14-21(26-24-19-12-8-9-13-20(19)25-26)23-18-11-7-6-10-17(18)15-16-22(23)27/h6-13,15-16,21,27H,2-5,14H2,1H3
InChIKeyBGZLAIZMLFNHPF-UHFFFAOYSA-N
XLogP5.85
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol?
The IUPAC name of 1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol (CID 15062139) is 1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol.
What is the SMILES notation for 1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol?
The canonical SMILES for 1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol is CCCCCCC(c1c(O)ccc2ccccc12)n1nc2ccccc2n1.
What is the InChIKey of 1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol?
The InChIKey is BGZLAIZMLFNHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-2-3-4-5-14-21(26-24-19-12-8-9-13-20(19)25-26)23-18-11-7-6-10-17(18)15-16-22(23)27/h6-13,15-16,21,27H,2-5,14H2,1H3.
What are the key properties of 1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol?
1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol has a molecular weight of 359.47 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzotriazol-2-yl)heptyl]naphthalen-2-ol is sourced from PubChem (CID 15062139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).