2-[2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetic acid

C28H28F3N3O6 — CID 147895226

About 2-[2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetic acid

2-[2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetic acid (PubChem CID 147895226) has the molecular formula C28H28F3N3O6 and a molecular weight of 559.54 g/mol. Its IUPAC name is 2-[2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetic acid
• PubChem CID: 147895226
• Molecular Formula: C28H28F3N3O6
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.19
• IUPAC Name: 2-[2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetic acid
• SMILES: Cc1cc(OCc2nc(C3C=CC(OC(F)(F)F)=CC3)n(-c3ccc(OC(C)C)cc3)n2)ccc1OCC(=O)O
• InChI: InChI=1S/C28H28F3N3O6/c1-17(2)39-21-10-6-20(7-11-21)34-27(19-4-8-22(9-5-19)40-28(29,30)31)32-25(33-34)15-37-23-12-13-24(18(3)14-23)38-16-26(35)36/h4,6-14,17,19H,5,15-16H2,1-3H3,(H,35,36)
• InChIKey: IDEAYTMIAIDACM-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetic acid?

The IUPAC name of 2-[2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetic acid (CID 147895226) is 2-[2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetic acid?

The canonical SMILES for 2-[2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(C3C=CC(OC(F)(F)F)=CC3)n(-c3ccc(OC(C)C)cc3)n2)ccc1OCC(=O)O.

What is the InChIKey of 2-[2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetic acid?

The InChIKey is IDEAYTMIAIDACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O6/c1-17(2)39-21-10-6-20(7-11-21)34-27(19-4-8-22(9-5-19)40-28(29,30)31)32-25(33-34)15-37-23-12-13-24(18(3)14-23)38-16-26(35)36/h4,6-14,17,19H,5,15-16H2,1-3H3,(H,35,36).

What are the key properties of 2-[2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetic acid?

2-[2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetic acid has a molecular weight of 559.54 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-1,2,4-triazol-3-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 147895226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).