methyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate

C20H21NO4 — CID 168896856

IUPACmethyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate
SMILESC=C(C)Cc1ncc(Oc2cccc(C3CC3)c2)c(C(=O)OC)c1O
InChIInChI=1S/C20H21NO4/c1-12(2)9-16-19(22)18(20(23)24-3)17(11-21-16)25-15-6-4-5-14(10-15)13-7-8-13/h4-6,10-11,13,22H,1,7-9H2,2-3H3
InChIKeyUYIFAOUZIYYXMP-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.36
Rot. Bonds6

About methyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate

methyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate (PubChem CID 168896856) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate
PubChem CID168896856
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate
SMILESC=C(C)Cc1ncc(Oc2cccc(C3CC3)c2)c(C(=O)OC)c1O
InChIInChI=1S/C20H21NO4/c1-12(2)9-16-19(22)18(20(23)24-3)17(11-21-16)25-15-6-4-5-14(10-15)13-7-8-13/h4-6,10-11,13,22H,1,7-9H2,2-3H3
InChIKeyUYIFAOUZIYYXMP-UHFFFAOYSA-N
XLogP4.36
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate?
The IUPAC name of methyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate (CID 168896856) is methyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate is C=C(C)Cc1ncc(Oc2cccc(C3CC3)c2)c(C(=O)OC)c1O.
What is the InChIKey of methyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate?
The InChIKey is UYIFAOUZIYYXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12(2)9-16-19(22)18(20(23)24-3)17(11-21-16)25-15-6-4-5-14(10-15)13-7-8-13/h4-6,10-11,13,22H,1,7-9H2,2-3H3.
What are the key properties of methyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate?
methyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate is sourced from PubChem (CID 168896856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).