6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid

C30H22F3NO5S — CID 24752023

About 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid

6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid (PubChem CID 24752023) has the molecular formula C30H22F3NO5S and a molecular weight of 565.57 g/mol. Its IUPAC name is 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
• PubChem CID: 24752023
• Molecular Formula: C30H22F3NO5S
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.12
• IUPAC Name: 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
• SMILES: Cc1cc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)ccc1-c1ccc2c(C(=O)O)csc2c1
• InChI: InChI=1S/C30H22F3NO5S/c1-16-12-19(9-11-20(16)18-8-10-21-24(29(35)36)15-40-26(21)13-18)37-14-23-27(34-39-28(23)17-6-7-17)22-4-2-3-5-25(22)38-30(31,32)33/h2-5,8-13,15,17H,6-7,14H2,1H3,(H,35,36)
• InChIKey: XWDMAGXYQPWSDN-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid (CID 24752023) is 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid is Cc1cc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)ccc1-c1ccc2c(C(=O)O)csc2c1.

What is the InChIKey of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?

The InChIKey is XWDMAGXYQPWSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3NO5S/c1-16-12-19(9-11-20(16)18-8-10-21-24(29(35)36)15-40-26(21)13-18)37-14-23-27(34-39-28(23)17-6-7-17)22-4-2-3-5-25(22)38-30(31,32)33/h2-5,8-13,15,17H,6-7,14H2,1H3,(H,35,36).

What are the key properties of 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?

6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid has a molecular weight of 565.57 g/mol, XLogP of 8.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 24752023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).