tert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate

C20H25NO4 — CID 177238212

IUPACtert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate
SMILESCOCc1ccc(C(=O)OC(C)(C)C)c(-c2cc(C)ncc2OC)c1
InChIInChI=1S/C20H25NO4/c1-13-9-17(18(24-6)11-21-13)16-10-14(12-23-5)7-8-15(16)19(22)25-20(2,3)4/h7-11H,12H2,1-6H3
InChIKeyKRKYSRUNWYZXMR-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.17
Rot. Bonds5

About tert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate

tert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate (PubChem CID 177238212) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate
PubChem CID177238212
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nametert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate
SMILESCOCc1ccc(C(=O)OC(C)(C)C)c(-c2cc(C)ncc2OC)c1
InChIInChI=1S/C20H25NO4/c1-13-9-17(18(24-6)11-21-13)16-10-14(12-23-5)7-8-15(16)19(22)25-20(2,3)4/h7-11H,12H2,1-6H3
InChIKeyKRKYSRUNWYZXMR-UHFFFAOYSA-N
XLogP4.17
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate?
The IUPAC name of tert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate (CID 177238212) is tert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate.
What is the SMILES notation for tert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate?
The canonical SMILES for tert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate is COCc1ccc(C(=O)OC(C)(C)C)c(-c2cc(C)ncc2OC)c1.
What is the InChIKey of tert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate?
The InChIKey is KRKYSRUNWYZXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-13-9-17(18(24-6)11-21-13)16-10-14(12-23-5)7-8-15(16)19(22)25-20(2,3)4/h7-11H,12H2,1-6H3.
What are the key properties of tert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate?
tert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate has a molecular weight of 343.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate is sourced from PubChem (CID 177238212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).