2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate

C17H18NO5- — CID 22938111

IUPAC2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)[O-])ccn2)cc(OC)c1OC(C)C
InChIInChI=1S/C17H19NO5/c1-10(2)23-16-14(21-3)8-12(9-15(16)22-4)13-7-11(17(19)20)5-6-18-13/h5-10H,1-4H3,(H,19,20)/p-1
InChIKeyLIGQIFKUPZJVTH-UHFFFAOYSA-M
MW316.33 g/mol
LogP1.92
Rot. Bonds6

About 2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate

2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate (PubChem CID 22938111) has the molecular formula C17H18NO5- and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate.

Molecular Properties

Compound Name2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate
PubChem CID22938111
Molecular FormulaC17H18NO5-
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)[O-])ccn2)cc(OC)c1OC(C)C
InChIInChI=1S/C17H19NO5/c1-10(2)23-16-14(21-3)8-12(9-15(16)22-4)13-7-11(17(19)20)5-6-18-13/h5-10H,1-4H3,(H,19,20)/p-1
InChIKeyLIGQIFKUPZJVTH-UHFFFAOYSA-M
XLogP1.92
TPSA80.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate?
The IUPAC name of 2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate (CID 22938111) is 2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate.
What is the SMILES notation for 2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate?
The canonical SMILES for 2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate is COc1cc(-c2cc(C(=O)[O-])ccn2)cc(OC)c1OC(C)C.
What is the InChIKey of 2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate?
The InChIKey is LIGQIFKUPZJVTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO5/c1-10(2)23-16-14(21-3)8-12(9-15(16)22-4)13-7-11(17(19)20)5-6-18-13/h5-10H,1-4H3,(H,19,20)/p-1.
What are the key properties of 2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate?
2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate has a molecular weight of 316.33 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)pyridine-4-carboxylate is sourced from PubChem (CID 22938111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).