6-[[4-[(E)-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-(difluoromethoxy)quinoline-2-carboxylic acid

C32H27Cl2F2N3O6 — CID 138584576

About 6-[[4-[(E)-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-(difluoromethoxy)quinoline-2-carboxylic acid

6-[[4-[(E)-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-(difluoromethoxy)quinoline-2-carboxylic acid (PubChem CID 138584576) has the molecular formula C32H27Cl2F2N3O6 and a molecular weight of 658.49 g/mol. Its IUPAC name is 6-[[4-[(E)-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-(difluoromethoxy)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[(E)-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-(difluoromethoxy)quinoline-2-carboxylic acid
• PubChem CID: 138584576
• Molecular Formula: C32H27Cl2F2N3O6
• Molecular Weight: 658.49 g/mol
• Exact Mass: 657.12
• IUPAC Name: 6-[[4-[(E)-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-(difluoromethoxy)quinoline-2-carboxylic acid
• SMILES: O=C(O)c1cc(OC(F)F)c2cc(OCC34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CO4)ccc2n1
• InChI: InChI=1S/C32H27Cl2F2N3O6/c33-21-13-37-14-22(34)26(21)27-19(28(45-39-27)17-1-2-17)5-6-31-7-9-32(10-8-31,43-15-31)16-42-18-3-4-23-20(11-18)25(44-30(35)36)12-24(38-23)29(40)41/h3-6,11-14,17,30H,1-2,7-10,15-16H2,(H,40,41)/b6-5+
• InChIKey: UEVXDMGOISTKIS-AATRIKPKSA-N
• XLogP: 8.19
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.49
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(E)-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-(difluoromethoxy)quinoline-2-carboxylic acid?

The IUPAC name of 6-[[4-[(E)-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-(difluoromethoxy)quinoline-2-carboxylic acid (CID 138584576) is 6-[[4-[(E)-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-(difluoromethoxy)quinoline-2-carboxylic acid.

What is the SMILES notation for 6-[[4-[(E)-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-(difluoromethoxy)quinoline-2-carboxylic acid?

The canonical SMILES for 6-[[4-[(E)-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-(difluoromethoxy)quinoline-2-carboxylic acid is O=C(O)c1cc(OC(F)F)c2cc(OCC34CCC(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CO4)ccc2n1.

What is the InChIKey of 6-[[4-[(E)-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-(difluoromethoxy)quinoline-2-carboxylic acid?

The InChIKey is UEVXDMGOISTKIS-AATRIKPKSA-N. The full InChI is InChI=1S/C32H27Cl2F2N3O6/c33-21-13-37-14-22(34)26(21)27-19(28(45-39-27)17-1-2-17)5-6-31-7-9-32(10-8-31,43-15-31)16-42-18-3-4-23-20(11-18)25(44-30(35)36)12-24(38-23)29(40)41/h3-6,11-14,17,30H,1-2,7-10,15-16H2,(H,40,41)/b6-5+.

What are the key properties of 6-[[4-[(E)-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-(difluoromethoxy)quinoline-2-carboxylic acid?

6-[[4-[(E)-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-(difluoromethoxy)quinoline-2-carboxylic acid has a molecular weight of 658.49 g/mol, XLogP of 8.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[(E)-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-(difluoromethoxy)quinoline-2-carboxylic acid is sourced from PubChem (CID 138584576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).