methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate

C21H25N3O3 — CID 135149510

IUPACmethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)C(c1ccc(C)c(CO)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C21H25N3O3/c1-12-6-7-15(10-16(12)11-25)19(14(3)21(26)27-5)17-8-9-18-20(13(17)2)22-23-24(18)4/h6-10,14,19,25H,11H2,1-5H3
InChIKeyOKSRYLFJVJGPFK-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.02
Rot. Bonds5

About methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate

methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate (PubChem CID 135149510) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate
PubChem CID135149510
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)C(c1ccc(C)c(CO)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C21H25N3O3/c1-12-6-7-15(10-16(12)11-25)19(14(3)21(26)27-5)17-8-9-18-20(13(17)2)22-23-24(18)4/h6-10,14,19,25H,11H2,1-5H3
InChIKeyOKSRYLFJVJGPFK-UHFFFAOYSA-N
XLogP3.02
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate 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

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid
CID 135123451
[(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclopentanecarboxylate
CID 175214294
[(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclobutanecarboxylate
CID 175216668
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 118170425
methyl 2-[3-(hydroxymethyl)-4-methylphenyl]-3-(1-methylbenzotriazol-5-yl)propanoate
CID 152548050
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135141962
(2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid;methyl (2R,3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoate
CID 163538291
methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135124211
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(1-methoxy-2-methylpropan-2-yl)oxymethyl-methylamino]methyl]-4-methylphenyl]propanoate
CID 135163306
tert-butyl 7-[(1S,2S)-1-(1-ethyl-4-methylbenzotriazol-5-yl)-3-methoxy-2-methyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135275633
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142029

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate?
The IUPAC name of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate (CID 135149510) is methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate is COC(=O)C(C)C(c1ccc(C)c(CO)c1)c1ccc2c(nnn2C)c1C.
What is the InChIKey of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate?
The InChIKey is OKSRYLFJVJGPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-12-6-7-15(10-16(12)11-25)19(14(3)21(26)27-5)17-8-9-18-20(13(17)2)22-23-24(18)4/h6-10,14,19,25H,11H2,1-5H3.
What are the key properties of methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate?
methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate has a molecular weight of 367.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpropanoate is sourced from PubChem (CID 135149510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).