tert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate

C27H30FNO4 — CID 24754150

IUPACtert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCOc2ccc(-c3ccc(F)cc3)cn2)cc1
InChIInChI=1S/C27H30FNO4/c1-26(2,3)33-25(30)27(4,5)32-23-13-6-19(7-14-23)16-17-31-24-15-10-21(18-29-24)20-8-11-22(28)12-9-20/h6-15,18H,16-17H2,1-5H3
InChIKeyGBTXHJKQAOCKSY-UHFFFAOYSA-N
MW451.54 g/mol
LogP6.01
Rot. Bonds8

About tert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate

tert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate (PubChem CID 24754150) has the molecular formula C27H30FNO4 and a molecular weight of 451.54 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate
PubChem CID24754150
Molecular FormulaC27H30FNO4
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Nametert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCOc2ccc(-c3ccc(F)cc3)cn2)cc1
InChIInChI=1S/C27H30FNO4/c1-26(2,3)33-25(30)27(4,5)32-23-13-6-19(7-14-23)16-17-31-24-15-10-21(18-29-24)20-8-11-22(28)12-9-20/h6-15,18H,16-17H2,1-5H3
InChIKeyGBTXHJKQAOCKSY-UHFFFAOYSA-N
XLogP6.01
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate (CID 24754150) is tert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Oc1ccc(CCOc2ccc(-c3ccc(F)cc3)cn2)cc1.
What is the InChIKey of tert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate?
The InChIKey is GBTXHJKQAOCKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4/c1-26(2,3)33-25(30)27(4,5)32-23-13-6-19(7-14-23)16-17-31-24-15-10-21(18-29-24)20-8-11-22(28)12-9-20/h6-15,18H,16-17H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate has a molecular weight of 451.54 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[[5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 24754150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).