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

C23H27N3O3 — CID 175214294

IUPAC[(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclopentanecarboxylate
SMILESCc1ccc(C(OC(=O)C2CCCC2)c2ccc3c(nnn3C)c2C)cc1CO
InChIInChI=1S/C23H27N3O3/c1-14-8-9-17(12-18(14)13-27)22(29-23(28)16-6-4-5-7-16)19-10-11-20-21(15(19)2)24-25-26(20)3/h8-12,16,22,27H,4-7,13H2,1-3H3
InChIKeyUEGFVUMTRPJNIE-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.90
Rot. Bonds5

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

[(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclopentanecarboxylate (PubChem CID 175214294) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclopentanecarboxylate
PubChem CID175214294
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name[(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclopentanecarboxylate
SMILESCc1ccc(C(OC(=O)C2CCCC2)c2ccc3c(nnn3C)c2C)cc1CO
InChIInChI=1S/C23H27N3O3/c1-14-8-9-17(12-18(14)13-27)22(29-23(28)16-6-4-5-7-16)19-10-11-20-21(15(19)2)24-25-26(20)3/h8-12,16,22,27H,4-7,13H2,1-3H3
InChIKeyUEGFVUMTRPJNIE-UHFFFAOYSA-N
XLogP3.90
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.90
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] cyclopentanecarboxylate?
The IUPAC name of [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclopentanecarboxylate (CID 175214294) is [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclopentanecarboxylate.
What is the SMILES notation for [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclopentanecarboxylate?
The canonical SMILES for [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclopentanecarboxylate is Cc1ccc(C(OC(=O)C2CCCC2)c2ccc3c(nnn3C)c2C)cc1CO.
What is the InChIKey of [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclopentanecarboxylate?
The InChIKey is UEGFVUMTRPJNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-14-8-9-17(12-18(14)13-27)22(29-23(28)16-6-4-5-7-16)19-10-11-20-21(15(19)2)24-25-26(20)3/h8-12,16,22,27H,4-7,13H2,1-3H3.
What are the key properties of [(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclopentanecarboxylate?
[(1,4-dimethylbenzotriazol-5-yl)-[3-(hydroxymethyl)-4-methylphenyl]methyl] cyclopentanecarboxylate has a molecular weight of 393.49 g/mol, XLogP of 3.90, 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] cyclopentanecarboxylate is sourced from PubChem (CID 175214294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).