tert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate

C26H27ClFNO4 — CID 58134468

IUPACtert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate
SMILESCOc1cccc(-c2cc(OC(C)(C)C(=O)OC(C)(C)C)nc(-c3ccc(Cl)c(F)c3)c2)c1
InChIInChI=1S/C26H27ClFNO4/c1-25(2,3)33-24(30)26(4,5)32-23-15-18(16-8-7-9-19(12-16)31-6)14-22(29-23)17-10-11-20(27)21(28)13-17/h7-15H,1-6H3
InChIKeyFWSSUIKOXSXAHN-UHFFFAOYSA-N
MW471.96 g/mol
LogP6.72
Rot. Bonds6

About tert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate

tert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate (PubChem CID 58134468) has the molecular formula C26H27ClFNO4 and a molecular weight of 471.96 g/mol. Its IUPAC name is tert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate
PubChem CID58134468
Molecular FormulaC26H27ClFNO4
Molecular Weight471.96 g/mol
Exact Mass471.16
IUPAC Nametert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate
SMILESCOc1cccc(-c2cc(OC(C)(C)C(=O)OC(C)(C)C)nc(-c3ccc(Cl)c(F)c3)c2)c1
InChIInChI=1S/C26H27ClFNO4/c1-25(2,3)33-24(30)26(4,5)32-23-15-18(16-8-7-9-19(12-16)31-6)14-22(29-23)17-10-11-20(27)21(28)13-17/h7-15H,1-6H3
InChIKeyFWSSUIKOXSXAHN-UHFFFAOYSA-N
XLogP6.72
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.96
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate (CID 58134468) is tert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate is COc1cccc(-c2cc(OC(C)(C)C(=O)OC(C)(C)C)nc(-c3ccc(Cl)c(F)c3)c2)c1.
What is the InChIKey of tert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate?
The InChIKey is FWSSUIKOXSXAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFNO4/c1-25(2,3)33-24(30)26(4,5)32-23-15-18(16-8-7-9-19(12-16)31-6)14-22(29-23)17-10-11-20(27)21(28)13-17/h7-15H,1-6H3.
What are the key properties of tert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate?
tert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate has a molecular weight of 471.96 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-(4-chloro-3-fluorophenyl)-4-(3-methoxyphenyl)-2-pyridinyl]oxy]-2-methylpropanoate is sourced from PubChem (CID 58134468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).