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

C29H23ClF3N3O5 — CID 123657866

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

2-[4-[(4-chlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 123657866) has the molecular formula C29H23ClF3N3O5 and a molecular weight of 585.97 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(4-chlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 123657866
• Molecular Formula: C29H23ClF3N3O5
• Molecular Weight: 585.97 g/mol
• Exact Mass: 585.13
• IUPAC Name: 2-[4-[(4-chlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(c1ccc(OCc2ccc(Cl)cc2)cc1)C1CCC(Cn2nnc3ccc(C(F)(F)F)cc3c2=O)C1C(=O)O
• InChI: InChI=1S/C29H23ClF3N3O5/c30-20-7-1-16(2-8-20)15-41-21-9-3-17(4-10-21)26(37)22-11-5-18(25(22)28(39)40)14-36-27(38)23-13-19(29(31,32)33)6-12-24(23)34-35-36/h1-4,6-10,12-13,18,22,25H,5,11,14-15H2,(H,39,40)
• InChIKey: PCLORGVQWZENEM-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 111.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.97
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid (CID 123657866) is 2-[4-[(4-chlorophenyl)methoxy]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-[(4-chlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid is O=C(c1ccc(OCc2ccc(Cl)cc2)cc1)C1CCC(Cn2nnc3ccc(C(F)(F)F)cc3c2=O)C1C(=O)O.

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

The InChIKey is PCLORGVQWZENEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O5/c30-20-7-1-16(2-8-20)15-41-21-9-3-17(4-10-21)26(37)22-11-5-18(25(22)28(39)40)14-36-27(38)23-13-19(29(31,32)33)6-12-24(23)34-35-36/h1-4,6-10,12-13,18,22,25H,5,11,14-15H2,(H,39,40).

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

2-[4-[(4-chlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 585.97 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-chlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 123657866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).