2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid

C27H23ClF3NO5 — CID 18438929

About 2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid

2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 18438929) has the molecular formula C27H23ClF3NO5 and a molecular weight of 533.93 g/mol. Its IUPAC name is 2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid
• PubChem CID: 18438929
• Molecular Formula: C27H23ClF3NO5
• Molecular Weight: 533.93 g/mol
• Exact Mass: 533.12
• IUPAC Name: 2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid
• SMILES: COc1ccc(Oc2c(C)n(Cc3cc(OC(C)C(=O)O)ccc3Cl)c3cc(C(F)(F)F)ccc23)cc1
• InChI: InChI=1S/C27H23ClF3NO5/c1-15-25(37-20-7-5-19(35-3)6-8-20)22-10-4-18(27(29,30)31)13-24(22)32(15)14-17-12-21(9-11-23(17)28)36-16(2)26(33)34/h4-13,16H,14H2,1-3H3,(H,33,34)
• InChIKey: PMQGEGPWRZRLNC-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 69.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.93
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid?

The IUPAC name of 2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid (CID 18438929) is 2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid.

What is the SMILES notation for 2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid?

The canonical SMILES for 2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid is COc1ccc(Oc2c(C)n(Cc3cc(OC(C)C(=O)O)ccc3Cl)c3cc(C(F)(F)F)ccc23)cc1.

What is the InChIKey of 2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid?

The InChIKey is PMQGEGPWRZRLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3NO5/c1-15-25(37-20-7-5-19(35-3)6-8-20)22-10-4-18(27(29,30)31)13-24(22)32(15)14-17-12-21(9-11-23(17)28)36-16(2)26(33)34/h4-13,16H,14H2,1-3H3,(H,33,34).

What are the key properties of 2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid?

2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 533.93 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-[[3-(4-methoxyphenoxy)-2-methyl-6-(trifluoromethyl)indol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 18438929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).