tert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate

C23H31NO6 — CID 135278158

IUPACtert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate
SMILESCCOc1ccc(-c2ccn(CCOCCOCC(=O)OC(C)(C)C)c(=O)c2)cc1
InChIInChI=1S/C23H31NO6/c1-5-29-20-8-6-18(7-9-20)19-10-11-24(21(25)16-19)12-13-27-14-15-28-17-22(26)30-23(2,3)4/h6-11,16H,5,12-15,17H2,1-4H3
InChIKeyRARLYTFYULQXTR-UHFFFAOYSA-N
MW417.50 g/mol
LogP3.29
Rot. Bonds11

About tert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate (PubChem CID 135278158) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate
PubChem CID135278158
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Nametert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate
SMILESCCOc1ccc(-c2ccn(CCOCCOCC(=O)OC(C)(C)C)c(=O)c2)cc1
InChIInChI=1S/C23H31NO6/c1-5-29-20-8-6-18(7-9-20)19-10-11-24(21(25)16-19)12-13-27-14-15-28-17-22(26)30-23(2,3)4/h6-11,16H,5,12-15,17H2,1-4H3
InChIKeyRARLYTFYULQXTR-UHFFFAOYSA-N
XLogP3.29
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate (CID 135278158) is tert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate is CCOc1ccc(-c2ccn(CCOCCOCC(=O)OC(C)(C)C)c(=O)c2)cc1.
What is the InChIKey of tert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate?
The InChIKey is RARLYTFYULQXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6/c1-5-29-20-8-6-18(7-9-20)19-10-11-24(21(25)16-19)12-13-27-14-15-28-17-22(26)30-23(2,3)4/h6-11,16H,5,12-15,17H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate has a molecular weight of 417.50 g/mol, XLogP of 3.29, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[4-(4-ethoxyphenyl)-2-oxo-1-pyridinyl]ethoxy]ethoxy]acetate is sourced from PubChem (CID 135278158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).