1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one

C23H29N3O2 — CID 46230537

IUPAC1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C23H29N3O2/c1-2-3-4-5-6-7-10-19-13-15-21(16-14-19)28-18-20(27)17-26-23-12-9-8-11-22(23)24-25-26/h8-9,11-16H,2-7,10,17-18H2,1H3
InChIKeyNUJHMVSKPPLIJB-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.98
Rot. Bonds12

About 1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one

1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one (PubChem CID 46230537) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one
PubChem CID46230537
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C23H29N3O2/c1-2-3-4-5-6-7-10-19-13-15-21(16-14-19)28-18-20(27)17-26-23-12-9-8-11-22(23)24-25-26/h8-9,11-16H,2-7,10,17-18H2,1H3
InChIKeyNUJHMVSKPPLIJB-UHFFFAOYSA-N
XLogP4.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.98
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 1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one (CID 46230537) is 1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one is CCCCCCCCc1ccc(OCC(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one?
The InChIKey is NUJHMVSKPPLIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-2-3-4-5-6-7-10-19-13-15-21(16-14-19)28-18-20(27)17-26-23-12-9-8-11-22(23)24-25-26/h8-9,11-16H,2-7,10,17-18H2,1H3.
What are the key properties of 1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one?
1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one has a molecular weight of 379.50 g/mol, XLogP of 4.98, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-(4-octylphenoxy)propan-2-one is sourced from PubChem (CID 46230537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).