3-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid

C30H23ClF2N2O6 — CID 142402478

About 3-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid

3-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid (PubChem CID 142402478) has the molecular formula C30H23ClF2N2O6 and a molecular weight of 580.97 g/mol. Its IUPAC name is 3-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid
• PubChem CID: 142402478
• Molecular Formula: C30H23ClF2N2O6
• Molecular Weight: 580.97 g/mol
• Exact Mass: 580.12
• IUPAC Name: 3-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid
• SMILES: O=C(O)c1cccc(C2=NOC(c3ccc(OCc4c(-c5ccccc5OC(F)F)noc4C4CC4)cc3Cl)C2)c1
• InChI: InChI=1S/C30H23ClF2N2O6/c31-23-13-19(10-11-20(23)26-14-24(34-40-26)17-4-3-5-18(12-17)29(36)37)38-15-22-27(35-41-28(22)16-8-9-16)21-6-1-2-7-25(21)39-30(32)33/h1-7,10-13,16,26,30H,8-9,14-15H2,(H,36,37)
• InChIKey: YCKSGHSFHVQWDA-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 103.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.97
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid?

The IUPAC name of 3-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid (CID 142402478) is 3-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid.

What is the SMILES notation for 3-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid?

The canonical SMILES for 3-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid is O=C(O)c1cccc(C2=NOC(c3ccc(OCc4c(-c5ccccc5OC(F)F)noc4C4CC4)cc3Cl)C2)c1.

What is the InChIKey of 3-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid?

The InChIKey is YCKSGHSFHVQWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF2N2O6/c31-23-13-19(10-11-20(23)26-14-24(34-40-26)17-4-3-5-18(12-17)29(36)37)38-15-22-27(35-41-28(22)16-8-9-16)21-6-1-2-7-25(21)39-30(32)33/h1-7,10-13,16,26,30H,8-9,14-15H2,(H,36,37).

What are the key properties of 3-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid?

3-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 580.97 g/mol, XLogP of 7.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-chloro-4-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 142402478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).