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

C30H23ClF3NO5 — CID 118374984

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

4-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (PubChem CID 118374984) has the molecular formula C30H23ClF3NO5 and a molecular weight of 569.96 g/mol. Its IUPAC name is 4-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
• PubChem CID: 118374984
• Molecular Formula: C30H23ClF3NO5
• Molecular Weight: 569.96 g/mol
• Exact Mass: 569.12
• IUPAC Name: 4-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
• SMILES: O=C(O)c1ccc([C@@H]2C[C@H]2c2ccc(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)cc2Cl)cc1
• InChI: InChI=1S/C30H23ClF3NO5/c31-25-13-19(11-12-20(25)23-14-22(23)16-5-9-18(10-6-16)29(36)37)38-15-24-27(35-40-28(24)17-7-8-17)21-3-1-2-4-26(21)39-30(32,33)34/h1-6,9-13,17,22-23H,7-8,14-15H2,(H,36,37)/t22-,23-/m0/s1
• InChIKey: RTVHCMXNBNQUNY-GOTSBHOMSA-N
• XLogP: 8.32
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.96
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (CID 118374984) is 4-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

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

The canonical SMILES for 4-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is O=C(O)c1ccc([C@@H]2C[C@H]2c2ccc(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)cc2Cl)cc1.

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

The InChIKey is RTVHCMXNBNQUNY-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H23ClF3NO5/c31-25-13-19(11-12-20(25)23-14-22(23)16-5-9-18(10-6-16)29(36)37)38-15-24-27(35-40-28(24)17-7-8-17)21-3-1-2-4-26(21)39-30(32,33)34/h1-6,9-13,17,22-23H,7-8,14-15H2,(H,36,37)/t22-,23-/m0/s1.

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

4-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid has a molecular weight of 569.96 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2R)-2-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 118374984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).