3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid

C24H29N3O4 — CID 44591642

IUPAC3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2nnc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C24H29N3O4/c1-2-3-4-5-6-7-8-18-9-12-21(13-10-18)31-17-20(28)16-27-23-15-19(24(29)30)11-14-22(23)25-26-27/h9-15H,2-8,16-17H2,1H3,(H,29,30)
InChIKeyRAEVCUFENRFMMX-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.68
Rot. Bonds13

About 3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid

3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid (PubChem CID 44591642) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid
PubChem CID44591642
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2nnc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C24H29N3O4/c1-2-3-4-5-6-7-8-18-9-12-21(13-10-18)31-17-20(28)16-27-23-15-19(24(29)30)11-14-22(23)25-26-27/h9-15H,2-8,16-17H2,1H3,(H,29,30)
InChIKeyRAEVCUFENRFMMX-UHFFFAOYSA-N
XLogP4.68
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate
CID 659056
1-Propanone, 1-[4-[3-(1H-1,2,3-benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]-
CID 5295166
1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-indazole-5-carboxylic acid
CID 44138105
1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 44591618
1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-benzo[d]imidazole-6-carboxylic acid
CID 44591640
1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-benzo[d][1,2,3]triazole-5-carboxylic acid
CID 44591641
1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-indazole-6-carboxylic acid
CID 44591673
1-Benzotriazol-1-yl-3-(4-octylphenoxy)propan-2-one
CID 46230537
1-[(3-Methoxyphenyl)methyl]-1H-benzotriazole-5-carboxylic acid
CID 9971057
2-(5,6-Dimethylbenzotriazol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 155560899
1-[(4-Methoxyphenyl)methyl]benzotriazole-5-carboxylic acid
CID 10334012
Ethyl 1-(2-phenylethyl)-1H-1,2,3-benzotriazole-5-carboxylate
CID 4913004

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid?
The IUPAC name of 3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid (CID 44591642) is 3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2nnc3ccc(C(=O)O)cc32)cc1.
What is the InChIKey of 3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid?
The InChIKey is RAEVCUFENRFMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-2-3-4-5-6-7-8-18-9-12-21(13-10-18)31-17-20(28)16-27-23-15-19(24(29)30)11-14-22(23)25-26-27/h9-15H,2-8,16-17H2,1H3,(H,29,30).
What are the key properties of 3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid?
3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid has a molecular weight of 423.51 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-octylphenoxy)-2-oxopropyl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 44591642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).