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

C28H22F3N2NaO6 — CID 162140111

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

sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoate (PubChem CID 162140111) has the molecular formula C28H22F3N2NaO6 and a molecular weight of 562.48 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]butanoate.

Molecular Properties

• Compound Name: sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoate
• PubChem CID: 162140111
• Molecular Formula: C28H22F3N2NaO6
• Molecular Weight: 562.48 g/mol
• Exact Mass: 562.13
• IUPAC Name: sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoate
• SMILES: CC[C@H](Oc1cccc(-n2c(C)c(-c3noc4cc(OC)ccc34)c3ccc(OC(F)(F)F)cc32)c1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C28H23F3N2O6.Na/c1-4-23(27(34)35)37-18-7-5-6-16(12-18)33-15(2)25(20-10-9-19(13-22(20)33)38-28(29,30)31)26-21-11-8-17(36-3)14-24(21)39-32-26;/h5-14,23H,4H2,1-3H3,(H,34,35);/q;+1/p-1/t23-;/m0./s1
• InChIKey: HSFQFTMCNQKDID-BQAIUKQQSA-M
• XLogP: 2.57
• TPSA: 98.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	2.57
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]butanoate?

The IUPAC name of sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoate (CID 162140111) is sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoate.

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]butanoate?

The canonical SMILES for sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoate is CC[C@H](Oc1cccc(-n2c(C)c(-c3noc4cc(OC)ccc34)c3ccc(OC(F)(F)F)cc32)c1)C(=O)[O-].[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]butanoate?

The InChIKey is HSFQFTMCNQKDID-BQAIUKQQSA-M. The full InChI is InChI=1S/C28H23F3N2O6.Na/c1-4-23(27(34)35)37-18-7-5-6-16(12-18)33-15(2)25(20-10-9-19(13-22(20)33)38-28(29,30)31)26-21-11-8-17(36-3)14-24(21)39-32-26;/h5-14,23H,4H2,1-3H3,(H,34,35);/q;+1/p-1/t23-;/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]butanoate?

sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoate has a molecular weight of 562.48 g/mol, XLogP of 2.57, 8 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]butanoate is sourced from PubChem (CID 162140111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).