ethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate

C33H43ClN2O5 — CID 158912771

IUPACethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C(C)(C)C)cc1Cl.CCOC(=O)c1cnc(C(C)(C)C)cc1Oc1c(C)cc(C)cc1C
InChIInChI=1S/C21H27NO3.C12H16ClNO2/c1-8-24-20(23)16-12-22-18(21(5,6)7)11-17(16)25-19-14(3)9-13(2)10-15(19)4;1-5-16-11(15)8-7-14-10(6-9(8)13)12(2,3)4/h9-12H,8H2,1-7H3;6-7H,5H2,1-4H3
InChIKeyJGVXNMSBEOHPJQ-UHFFFAOYSA-N
MW583.17 g/mol
LogP8.48
Rot. Bonds6

About ethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate

ethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate (PubChem CID 158912771) has the molecular formula C33H43ClN2O5 and a molecular weight of 583.17 g/mol. Its IUPAC name is ethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate
PubChem CID158912771
Molecular FormulaC33H43ClN2O5
Molecular Weight583.17 g/mol
Exact Mass582.29
IUPAC Nameethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C(C)(C)C)cc1Cl.CCOC(=O)c1cnc(C(C)(C)C)cc1Oc1c(C)cc(C)cc1C
InChIInChI=1S/C21H27NO3.C12H16ClNO2/c1-8-24-20(23)16-12-22-18(21(5,6)7)11-17(16)25-19-14(3)9-13(2)10-15(19)4;1-5-16-11(15)8-7-14-10(6-9(8)13)12(2,3)4/h9-12H,8H2,1-7H3;6-7H,5H2,1-4H3
InChIKeyJGVXNMSBEOHPJQ-UHFFFAOYSA-N
XLogP8.48
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.17
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate (CID 158912771) is ethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate is CCOC(=O)c1cnc(C(C)(C)C)cc1Cl.CCOC(=O)c1cnc(C(C)(C)C)cc1Oc1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate?
The InChIKey is JGVXNMSBEOHPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3.C12H16ClNO2/c1-8-24-20(23)16-12-22-18(21(5,6)7)11-17(16)25-19-14(3)9-13(2)10-15(19)4;1-5-16-11(15)8-7-14-10(6-9(8)13)12(2,3)4/h9-12H,8H2,1-7H3;6-7H,5H2,1-4H3.
What are the key properties of ethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate?
ethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate has a molecular weight of 583.17 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-4-chloropyridine-3-carboxylate;ethyl 6-tert-butyl-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxylate is sourced from PubChem (CID 158912771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).