2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid

C30H32F3N3O5 — CID 123853911

About 2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid

2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 123853911) has the molecular formula C30H32F3N3O5 and a molecular weight of 571.60 g/mol. Its IUPAC name is 2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 123853911
• Molecular Formula: C30H32F3N3O5
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.23
• IUPAC Name: 2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(c1ccc(OCCC2CCCCC2)cc1)C1CCC(Cn2nnc3ccc(C(F)(F)F)cc3c2=O)C1C(=O)O
• InChI: InChI=1S/C30H32F3N3O5/c31-30(32,33)21-9-13-25-24(16-21)28(38)36(35-34-25)17-20-8-12-23(26(20)29(39)40)27(37)19-6-10-22(11-7-19)41-15-14-18-4-2-1-3-5-18/h6-7,9-11,13,16,18,20,23,26H,1-5,8,12,14-15,17H2,(H,39,40)
• InChIKey: ZHPIEABGTOZHKL-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 111.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid (CID 123853911) is 2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid is O=C(c1ccc(OCCC2CCCCC2)cc1)C1CCC(Cn2nnc3ccc(C(F)(F)F)cc3c2=O)C1C(=O)O.

What is the InChIKey of 2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?

The InChIKey is ZHPIEABGTOZHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O5/c31-30(32,33)21-9-13-25-24(16-21)28(38)36(35-34-25)17-20-8-12-23(26(20)29(39)40)27(37)19-6-10-22(11-7-19)41-15-14-18-4-2-1-3-5-18/h6-7,9-11,13,16,18,20,23,26H,1-5,8,12,14-15,17H2,(H,39,40).

What are the key properties of 2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?

2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 571.60 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-cyclohexylethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 123853911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).