2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one

C24H31N3O2 — CID 3767710

IUPAC2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one
SMILESCCCCCCCCCC(=O)C(C)(Oc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C24H31N3O2/c1-3-4-5-6-7-8-12-19-23(28)24(2,29-20-15-10-9-11-16-20)27-22-18-14-13-17-21(22)25-26-27/h9-11,13-18H,3-8,12,19H2,1-2H3
InChIKeyBVAOVUHXMUYHCA-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.89
Rot. Bonds12

About 2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one

2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one (PubChem CID 3767710) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one
PubChem CID3767710
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one
SMILESCCCCCCCCCC(=O)C(C)(Oc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C24H31N3O2/c1-3-4-5-6-7-8-12-19-23(28)24(2,29-20-15-10-9-11-16-20)27-22-18-14-13-17-21(22)25-26-27/h9-11,13-18H,3-8,12,19H2,1-2H3
InChIKeyBVAOVUHXMUYHCA-UHFFFAOYSA-N
XLogP5.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.89
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-(benzotriazol-1-yl)-2-phenoxydodecan-3-one?
The IUPAC name of 2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one (CID 3767710) is 2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one.
What is the SMILES notation for 2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one?
The canonical SMILES for 2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one is CCCCCCCCCC(=O)C(C)(Oc1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one?
The InChIKey is BVAOVUHXMUYHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-3-4-5-6-7-8-12-19-23(28)24(2,29-20-15-10-9-11-16-20)27-22-18-14-13-17-21(22)25-26-27/h9-11,13-18H,3-8,12,19H2,1-2H3.
What are the key properties of 2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one?
2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one has a molecular weight of 393.53 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-2-phenoxydodecan-3-one is sourced from PubChem (CID 3767710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).