3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid

C24H29N3O6 — CID 170667574

About 3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid

3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid (PubChem CID 170667574) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid
• PubChem CID: 170667574
• Molecular Formula: C24H29N3O6
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.21
• IUPAC Name: 3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid
• SMILES: COc1cc([C@@H](O)[C@H](Cn2nnc3cccc(C(=O)O)c32)OC2CCCC2)cc(OC)c1C
• InChI: InChI=1S/C24H29N3O6/c1-14-19(31-2)11-15(12-20(14)32-3)23(28)21(33-16-7-4-5-8-16)13-27-22-17(24(29)30)9-6-10-18(22)25-26-27/h6,9-12,16,21,23,28H,4-5,7-8,13H2,1-3H3,(H,29,30)/t21-,23+/m0/s1
• InChIKey: FYGTYYOMUFPQDE-JTHBVZDNSA-N
• XLogP: 3.52
• TPSA: 115.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid?

The IUPAC name of 3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid (CID 170667574) is 3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid.

What is the SMILES notation for 3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid?

The canonical SMILES for 3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid is COc1cc([C@@H](O)[C@H](Cn2nnc3cccc(C(=O)O)c32)OC2CCCC2)cc(OC)c1C.

What is the InChIKey of 3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid?

The InChIKey is FYGTYYOMUFPQDE-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-14-19(31-2)11-15(12-20(14)32-3)23(28)21(33-16-7-4-5-8-16)13-27-22-17(24(29)30)9-6-10-18(22)25-26-27/h6,9-12,16,21,23,28H,4-5,7-8,13H2,1-3H3,(H,29,30)/t21-,23+/m0/s1.

What are the key properties of 3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid?

3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid has a molecular weight of 455.51 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3R)-2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 170667574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).