2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid

C22H19ClFNO4 — CID 58134328

IUPAC2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid
SMILESCOc1cccc(-c2cc(OC(C)(C)C(=O)O)nc(-c3ccc(Cl)c(F)c3)c2)c1
InChIInChI=1S/C22H19ClFNO4/c1-22(2,21(26)27)29-20-12-15(13-5-4-6-16(9-13)28-3)11-19(25-20)14-7-8-17(23)18(24)10-14/h4-12H,1-3H3,(H,26,27)
InChIKeyGDLZPYVRLNNPOC-UHFFFAOYSA-N
MW415.85 g/mol
LogP5.46
Rot. Bonds6

About 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid

2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid (PubChem CID 58134328) has the molecular formula C22H19ClFNO4 and a molecular weight of 415.85 g/mol. Its IUPAC name is 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid
PubChem CID58134328
Molecular FormulaC22H19ClFNO4
Molecular Weight415.85 g/mol
Exact Mass415.10
IUPAC Name2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid
SMILESCOc1cccc(-c2cc(OC(C)(C)C(=O)O)nc(-c3ccc(Cl)c(F)c3)c2)c1
InChIInChI=1S/C22H19ClFNO4/c1-22(2,21(26)27)29-20-12-15(13-5-4-6-16(9-13)28-3)11-19(25-20)14-7-8-17(23)18(24)10-14/h4-12H,1-3H3,(H,26,27)
InChIKeyGDLZPYVRLNNPOC-UHFFFAOYSA-N
XLogP5.46
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.85
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid (CID 58134328) is 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid is COc1cccc(-c2cc(OC(C)(C)C(=O)O)nc(-c3ccc(Cl)c(F)c3)c2)c1.
What is the InChIKey of 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid?
The InChIKey is GDLZPYVRLNNPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO4/c1-22(2,21(26)27)29-20-12-15(13-5-4-6-16(9-13)28-3)11-19(25-20)14-7-8-17(23)18(24)10-14/h4-12H,1-3H3,(H,26,27).
What are the key properties of 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid?
2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid has a molecular weight of 415.85 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 58134328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).