2-[2-[6-[2-(3,4-dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

C29H30F3NO10 — CID 68911262

About 2-[2-[6-[2-(3,4-dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

2-[2-[6-[2-(3,4-dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68911262) has the molecular formula C29H30F3NO10 and a molecular weight of 609.55 g/mol. Its IUPAC name is 2-[2-[6-[2-(3,4-dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-[6-[2-(3,4-dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 68911262
• Molecular Formula: C29H30F3NO10
• Molecular Weight: 609.55 g/mol
• Exact Mass: 609.18
• IUPAC Name: 2-[2-[6-[2-(3,4-dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(C(=O)c2ccc(OCCc3ccc(OC)c(OC)c3)nc2)c(OC(C)(C)C(=O)O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29NO8.C2HF3O2/c1-27(2,26(30)31)36-22-15-19(32-3)8-9-20(22)25(29)18-7-11-24(28-16-18)35-13-12-17-6-10-21(33-4)23(14-17)34-5;3-2(4,5)1(6)7/h6-11,14-16H,12-13H2,1-5H3,(H,30,31);(H,6,7)
• InChIKey: LSSKLAMJVZDQBK-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 150.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-(3,4-dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-[6-[2-(3,4-dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (CID 68911262) is 2-[2-[6-[2-(3,4-dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-[6-[2-(3,4-dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-[6-[2-(3,4-dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)c2ccc(OCCc3ccc(OC)c(OC)c3)nc2)c(OC(C)(C)C(=O)O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-[6-[2-(3,4-dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is LSSKLAMJVZDQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO8.C2HF3O2/c1-27(2,26(30)31)36-22-15-19(32-3)8-9-20(22)25(29)18-7-11-24(28-16-18)35-13-12-17-6-10-21(33-4)23(14-17)34-5;3-2(4,5)1(6)7/h6-11,14-16H,12-13H2,1-5H3,(H,30,31);(H,6,7).

What are the key properties of 2-[2-[6-[2-(3,4-dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?

2-[2-[6-[2-(3,4-dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 609.55 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[2-(3,4-dimethoxyphenyl)ethoxy]pyridine-3-carbonyl]-5-methoxyphenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68911262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).