6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid

C32H26Cl2F3N3O5 — CID 170170444

About 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid

6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid (PubChem CID 170170444) has the molecular formula C32H26Cl2F3N3O5 and a molecular weight of 660.48 g/mol. Its IUPAC name is 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid
• PubChem CID: 170170444
• Molecular Formula: C32H26Cl2F3N3O5
• Molecular Weight: 660.48 g/mol
• Exact Mass: 659.12
• IUPAC Name: 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid
• SMILES: O=C(O)c1cc(C(F)(F)F)c2cc(OCC34CCC(C=Cc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CO4)ccc2n1
• InChI: InChI=1S/C32H26Cl2F3N3O5/c33-22-13-38-14-23(34)26(22)27-19(28(45-40-27)17-1-2-17)5-6-30-7-9-31(10-8-30,44-15-30)16-43-18-3-4-24-20(11-18)21(32(35,36)37)12-25(39-24)29(41)42/h3-6,11-14,17H,1-2,7-10,15-16H2,(H,41,42)
• InChIKey: OLNJPPKBVNVFQV-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.48
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?

The IUPAC name of 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid (CID 170170444) is 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

What is the SMILES notation for 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?

The canonical SMILES for 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid is O=C(O)c1cc(C(F)(F)F)c2cc(OCC34CCC(C=Cc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CO4)ccc2n1.

What is the InChIKey of 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?

The InChIKey is OLNJPPKBVNVFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Cl2F3N3O5/c33-22-13-38-14-23(34)26(22)27-19(28(45-40-27)17-1-2-17)5-6-30-7-9-31(10-8-30,44-15-30)16-43-18-3-4-24-20(11-18)21(32(35,36)37)12-25(39-24)29(41)42/h3-6,11-14,17H,1-2,7-10,15-16H2,(H,41,42).

What are the key properties of 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?

6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid has a molecular weight of 660.48 g/mol, XLogP of 8.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-oxabicyclo[2.2.2]octan-1-yl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 170170444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).