2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid

C36H29F4NO4 — CID 122641910

About 2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid

2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (PubChem CID 122641910) has the molecular formula C36H29F4NO4 and a molecular weight of 615.62 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
• PubChem CID: 122641910
• Molecular Formula: C36H29F4NO4
• Molecular Weight: 615.62 g/mol
• Exact Mass: 615.20
• IUPAC Name: 2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
• SMILES: CC(C)c1cc(Nc2ccc(Oc3ccc(F)cc3)cc2)c(C(=O)O)cc1-c1ccc(COc2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C36H29F4NO4/c1-22(2)31-20-34(41-27-12-16-29(17-13-27)45-28-14-10-26(37)11-15-28)33(35(42)43)19-32(31)24-8-6-23(7-9-24)21-44-30-5-3-4-25(18-30)36(38,39)40/h3-20,22,41H,21H2,1-2H3,(H,42,43)
• InChIKey: MORKAPYATUYMOG-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.62
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (CID 122641910) is 2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is CC(C)c1cc(Nc2ccc(Oc3ccc(F)cc3)cc2)c(C(=O)O)cc1-c1ccc(COc2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of 2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?

The InChIKey is MORKAPYATUYMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F4NO4/c1-22(2)31-20-34(41-27-12-16-29(17-13-27)45-28-14-10-26(37)11-15-28)33(35(42)43)19-32(31)24-8-6-23(7-9-24)21-44-30-5-3-4-25(18-30)36(38,39)40/h3-20,22,41H,21H2,1-2H3,(H,42,43).

What are the key properties of 2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?

2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid has a molecular weight of 615.62 g/mol, XLogP of 10.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is sourced from PubChem (CID 122641910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).