6-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid

C33H29Cl2F3N2O5 — CID 138584664

About 6-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid

6-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid (PubChem CID 138584664) has the molecular formula C33H29Cl2F3N2O5 and a molecular weight of 661.50 g/mol. Its IUPAC name is 6-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid
• PubChem CID: 138584664
• Molecular Formula: C33H29Cl2F3N2O5
• Molecular Weight: 661.50 g/mol
• Exact Mass: 660.14
• IUPAC Name: 6-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid
• SMILES: O=C(O)c1cc(C(F)(F)F)c2cc(OCC34CCC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1
• InChI: InChI=1S/C33H29Cl2F3N2O5/c34-23-2-1-3-24(35)27(23)28-21(29(45-40-28)18-4-5-18)16-44-32-11-8-31(9-12-32,10-13-32)17-43-19-6-7-25-20(14-19)22(33(36,37)38)15-26(39-25)30(41)42/h1-3,6-7,14-15,18H,4-5,8-13,16-17H2,(H,41,42)
• InChIKey: LLFVOWYCDQTFOQ-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.50
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?

The IUPAC name of 6-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid (CID 138584664) is 6-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

What is the SMILES notation for 6-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?

The canonical SMILES for 6-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid is O=C(O)c1cc(C(F)(F)F)c2cc(OCC34CCC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1.

What is the InChIKey of 6-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?

The InChIKey is LLFVOWYCDQTFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2F3N2O5/c34-23-2-1-3-24(35)27(23)28-21(29(45-40-28)18-4-5-18)16-44-32-11-8-31(9-12-32,10-13-32)17-43-19-6-7-25-20(14-19)22(33(36,37)38)15-26(39-25)30(41)42/h1-3,6-7,14-15,18H,4-5,8-13,16-17H2,(H,41,42).

What are the key properties of 6-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?

6-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid has a molecular weight of 661.50 g/mol, XLogP of 9.48, 9 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-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 138584664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).