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

C22H25N3O3 — CID 175216668

IUPAC[(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclobutanecarboxylate
SMILESCc1ccc(C(OC(=O)C2CCC2)c2ccc3c(nnn3C)c2C)cc1CO
InChIInChI=1S/C22H25N3O3/c1-13-7-8-16(11-17(13)12-26)21(28-22(27)15-5-4-6-15)18-9-10-19-20(14(18)2)23-24-25(19)3/h7-11,15,21,26H,4-6,12H2,1-3H3
InChIKeyKBBGWFJCFRIOAJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.51
Rot. Bonds5

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

[(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclobutanecarboxylate (PubChem CID 175216668) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclobutanecarboxylate
PubChem CID175216668
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name[(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclobutanecarboxylate
SMILESCc1ccc(C(OC(=O)C2CCC2)c2ccc3c(nnn3C)c2C)cc1CO
InChIInChI=1S/C22H25N3O3/c1-13-7-8-16(11-17(13)12-26)21(28-22(27)15-5-4-6-15)18-9-10-19-20(14(18)2)23-24-25(19)3/h7-11,15,21,26H,4-6,12H2,1-3H3
InChIKeyKBBGWFJCFRIOAJ-UHFFFAOYSA-N
XLogP3.51
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclobutanecarboxylate?
The IUPAC name of [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclobutanecarboxylate (CID 175216668) is [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclobutanecarboxylate.
What is the SMILES notation for [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclobutanecarboxylate?
The canonical SMILES for [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclobutanecarboxylate is Cc1ccc(C(OC(=O)C2CCC2)c2ccc3c(nnn3C)c2C)cc1CO.
What is the InChIKey of [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclobutanecarboxylate?
The InChIKey is KBBGWFJCFRIOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-13-7-8-16(11-17(13)12-26)21(28-22(27)15-5-4-6-15)18-9-10-19-20(14(18)2)23-24-25(19)3/h7-11,15,21,26H,4-6,12H2,1-3H3.
What are the key properties of [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclobutanecarboxylate?
[(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclobutanecarboxylate has a molecular weight of 379.46 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclobutanecarboxylate is sourced from PubChem (CID 175216668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).