sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate

C27H20F3N2NaO6 — CID 159275860

About sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate

sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate (PubChem CID 159275860) has the molecular formula C27H20F3N2NaO6 and a molecular weight of 548.45 g/mol. Its IUPAC name is sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate.

Molecular Properties

• Compound Name: sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate
• PubChem CID: 159275860
• Molecular Formula: C27H20F3N2NaO6
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.12
• IUPAC Name: sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate
• SMILES: COc1ccc2c(-c3c(C)n(-c4cccc(O[C@@H](C)C(=O)[O-])c4)c4cc(OC(F)(F)F)ccc34)noc2c1.[Na+]
• InChI: InChI=1S/C27H21F3N2O6.Na/c1-14-24(25-21-10-7-17(35-3)13-23(21)38-31-25)20-9-8-19(37-27(28,29)30)12-22(20)32(14)16-5-4-6-18(11-16)36-15(2)26(33)34;/h4-13,15H,1-3H3,(H,33,34);/q;+1/p-1/t15-;/m0./s1
• InChIKey: IJEXGWWNMRGXAC-RSAXXLAASA-M
• XLogP: 2.18
• TPSA: 98.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate?

The IUPAC name of sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate (CID 159275860) is sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate.

What is the SMILES notation for sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate?

The canonical SMILES for sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate is COc1ccc2c(-c3c(C)n(-c4cccc(O[C@@H](C)C(=O)[O-])c4)c4cc(OC(F)(F)F)ccc34)noc2c1.[Na+].

What is the InChIKey of sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate?

The InChIKey is IJEXGWWNMRGXAC-RSAXXLAASA-M. The full InChI is InChI=1S/C27H21F3N2O6.Na/c1-14-24(25-21-10-7-17(35-3)13-23(21)38-31-25)20-9-8-19(37-27(28,29)30)12-22(20)32(14)16-5-4-6-18(11-16)36-15(2)26(33)34;/h4-13,15H,1-3H3,(H,33,34);/q;+1/p-1/t15-;/m0./s1.

What are the key properties of sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate?

sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate has a molecular weight of 548.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate is sourced from PubChem (CID 159275860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).