[2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate

C21H15NO6 — CID 123912051

IUPAC[2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccccc1C(=O)Oc1ccccc1C1OC1O)c1cccnc1
InChIInChI=1S/C21H15NO6/c23-19(13-6-5-11-22-12-13)26-17-10-4-2-8-15(17)20(24)27-16-9-3-1-7-14(16)18-21(25)28-18/h1-12,18,21,25H
InChIKeyULOJVKVZGUCDAP-UHFFFAOYSA-N
MW377.35 g/mol
LogP2.91
Rot. Bonds5

About [2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate

[2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate (PubChem CID 123912051) has the molecular formula C21H15NO6 and a molecular weight of 377.35 g/mol. Its IUPAC name is [2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate
PubChem CID123912051
Molecular FormulaC21H15NO6
Molecular Weight377.35 g/mol
Exact Mass377.09
IUPAC Name[2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccccc1C(=O)Oc1ccccc1C1OC1O)c1cccnc1
InChIInChI=1S/C21H15NO6/c23-19(13-6-5-11-22-12-13)26-17-10-4-2-8-15(17)20(24)27-16-9-3-1-7-14(16)18-21(25)28-18/h1-12,18,21,25H
InChIKeyULOJVKVZGUCDAP-UHFFFAOYSA-N
XLogP2.91
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2-methoxycarbonylphenyl) pyridine-3-carboxylate;hydrochloride
CID 171109487
(2-cyclohexylphenyl) pyridine-3-carboxylate
CID 3059644
[2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate
CID 2895243
(2-hex-3-enoxycarbonylphenyl) pyridine-3-carboxylate
CID 2895573
[5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate
CID 44622730
[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate
CID 4206330
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
(2-methoxyphenyl)-pyridin-3-ylmethanone
CID 18357321
(2-methoxycarbonylphenyl) pyridine-4-carboxylate
CID 786465
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
(111C)methyl pyridine-3-carboxylate
CID 11309537
[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate
CID 44624842

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate?
The IUPAC name of [2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate (CID 123912051) is [2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate?
The canonical SMILES for [2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate is O=C(Oc1ccccc1C(=O)Oc1ccccc1C1OC1O)c1cccnc1.
What is the InChIKey of [2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate?
The InChIKey is ULOJVKVZGUCDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6/c23-19(13-6-5-11-22-12-13)26-17-10-4-2-8-15(17)20(24)27-16-9-3-1-7-14(16)18-21(25)28-18/h1-12,18,21,25H.
What are the key properties of [2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate?
[2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate has a molecular weight of 377.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-hydroxyoxiran-2-yl)phenoxy]carbonylphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 123912051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).