2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid

C19H21N3O3 — CID 151419308

IUPAC2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Cc1ccc(O)c(-n2nc3ccccc3n2)c1)C(=O)O
InChIInChI=1S/C19H21N3O3/c1-19(2,3)13(18(24)25)10-12-8-9-17(23)16(11-12)22-20-14-6-4-5-7-15(14)21-22/h4-9,11,13,23H,10H2,1-3H3,(H,24,25)
InChIKeyPAEYCKYDLXDMIM-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.42
Rot. Bonds4

About 2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid

2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid (PubChem CID 151419308) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid
PubChem CID151419308
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Cc1ccc(O)c(-n2nc3ccccc3n2)c1)C(=O)O
InChIInChI=1S/C19H21N3O3/c1-19(2,3)13(18(24)25)10-12-8-9-17(23)16(11-12)22-20-14-6-4-5-7-15(14)21-22/h4-9,11,13,23H,10H2,1-3H3,(H,24,25)
InChIKeyPAEYCKYDLXDMIM-UHFFFAOYSA-N
XLogP3.42
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid 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

2-(benzotriazol-2-yl)-4-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol
CID 20596233
[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid
CID 139877706
4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol
CID 21093204
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate
CID 170402792
2-(benzotriazol-2-yl)-4-[2,2,6,6-tetramethyl-3,5-di(propan-2-yl)heptan-4-yl]phenol
CID 135326392
3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate
CID 57163984
4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole
CID 174354658
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-eneperoxoate
CID 89499220
4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol
CID 69346723
2-(benzotriazol-2-yl)phenol;ethane
CID 54470609
3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 83136004

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid (CID 151419308) is 2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(Cc1ccc(O)c(-n2nc3ccccc3n2)c1)C(=O)O.
What is the InChIKey of 2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid?
The InChIKey is PAEYCKYDLXDMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-19(2,3)13(18(24)25)10-12-8-9-17(23)16(11-12)22-20-14-6-4-5-7-15(14)21-22/h4-9,11,13,23H,10H2,1-3H3,(H,24,25).
What are the key properties of 2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid?
2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid has a molecular weight of 339.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 151419308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).