methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate

C17H17N3O4 — CID 659056

IUPACmethyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C17H17N3O4/c1-23-17(22)12-6-8-14(9-7-12)24-11-13(21)10-20-16-5-3-2-4-15(16)18-19-20/h2-9,13,21H,10-11H2,1H3
InChIKeyQAKDRADLKGEDJG-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.66
Rot. Bonds6

About methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate

methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate (PubChem CID 659056) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate
PubChem CID659056
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Namemethyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C17H17N3O4/c1-23-17(22)12-6-8-14(9-7-12)24-11-13(21)10-20-16-5-3-2-4-15(16)18-19-20/h2-9,13,21H,10-11H2,1H3
InChIKeyQAKDRADLKGEDJG-UHFFFAOYSA-N
XLogP1.66
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Propanone, 1-[4-[3-(1H-1,2,3-benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]-
CID 5295166
1-[4-[3-(Benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 2917526
1-(1-Benzotriazolyl)-3-(2-methylphenoxy)-2-propanol
CID 3133140
Propyl 4-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]benzoate
CID 3155818
Methyl 4-[2-hydroxy-3-(2-propylbenzimidazolyl)propoxy]benzoate
CID 3155823
3-(3-Benzotriazol-1-ylmethyl-4-methoxy-phenyl)-1-(4-methoxy-phenyl)-propenone
CID 5766646
methyl 4-(2-hydroxy-3-((2-hydroxy-3-(1H-indol-1-y
CID 12005941
1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-benzo[d][1,2,3]triazole-6-carboxylic acid
CID 44591642
2-Benzotriazolyl-1-(4-methoxyphenyl)ethan-1-one
CID 3812150
4-[3-(1H-benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 2876902
1-(Benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 3586180
Benzotriazol-1-yl-(4-butoxyphenyl)methanone
CID 4936110

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate (CID 659056) is methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate is COC(=O)c1ccc(OCC(O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate?
The InChIKey is QAKDRADLKGEDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-23-17(22)12-6-8-14(9-7-12)24-11-13(21)10-20-16-5-3-2-4-15(16)18-19-20/h2-9,13,21H,10-11H2,1H3.
What are the key properties of methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate?
methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate has a molecular weight of 327.34 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 659056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).