2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

C27H26F3NO8S — CID 68914229

IUPAC2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)c2ccc(OCCSc3ccccc3)nc2)c(OC(C)(C)C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25NO6S.C2HF3O2/c1-25(2,24(28)29)32-21-15-18(30-3)10-11-20(21)23(27)17-9-12-22(26-16-17)31-13-14-33-19-7-5-4-6-8-19;3-2(4,5)1(6)7/h4-12,15-16H,13-14H2,1-3H3,(H,28,29);(H,6,7)
InChIKeyNVJAEODNVZVTLE-UHFFFAOYSA-N
MW581.57 g/mol
LogP5.37
Rot. Bonds11

About 2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68914229) has the molecular formula C27H26F3NO8S and a molecular weight of 581.57 g/mol. Its IUPAC name is 2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID68914229
Molecular FormulaC27H26F3NO8S
Molecular Weight581.57 g/mol
Exact Mass581.13
IUPAC Name2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)c2ccc(OCCSc3ccccc3)nc2)c(OC(C)(C)C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25NO6S.C2HF3O2/c1-25(2,24(28)29)32-21-15-18(30-3)10-11-20(21)23(27)17-9-12-22(26-16-17)31-13-14-33-19-7-5-4-6-8-19;3-2(4,5)1(6)7/h4-12,15-16H,13-14H2,1-3H3,(H,28,29);(H,6,7)
InChIKeyNVJAEODNVZVTLE-UHFFFAOYSA-N
XLogP5.37
TPSA132.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (CID 68914229) is 2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)c2ccc(OCCSc3ccccc3)nc2)c(OC(C)(C)C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NVJAEODNVZVTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6S.C2HF3O2/c1-25(2,24(28)29)32-21-15-18(30-3)10-11-20(21)23(27)17-9-12-22(26-16-17)31-13-14-33-19-7-5-4-6-8-19;3-2(4,5)1(6)7/h4-12,15-16H,13-14H2,1-3H3,(H,28,29);(H,6,7).
What are the key properties of 2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 581.57 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-[6-(2-phenylsulfanylethoxy)pyridine-3-carbonyl]phenoxy]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68914229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).