[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate

C16H15NO4 — CID 44624842

IUPAC[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate
SMILESCOc1cc(CC2CO2)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C16H15NO4/c1-19-15-8-11(7-13-10-20-13)4-5-14(15)21-16(18)12-3-2-6-17-9-12/h2-6,8-9,13H,7,10H2,1H3
InChIKeyGMJMFZZDUXNGQY-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.25
Rot. Bonds5

About [2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate

[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate (PubChem CID 44624842) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is [2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate
PubChem CID44624842
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate
SMILESCOc1cc(CC2CO2)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C16H15NO4/c1-19-15-8-11(7-13-10-20-13)4-5-14(15)21-16(18)12-3-2-6-17-9-12/h2-6,8-9,13H,7,10H2,1H3
InChIKeyGMJMFZZDUXNGQY-UHFFFAOYSA-N
XLogP2.25
TPSA60.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(acetamidomethyl)-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate;hydrochloride
CID 70624116
[4-[2-(ethylamino)ethyl]-2-(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
CID 19794551
bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate
CID 122605306
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413378
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 39114515
pyridine-3-carbonyloxy-[[5-(pyridine-3-carbonyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury
CID 16683664
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71712574
N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110755852
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]pyridine-3-carboxamide
CID 39023791
[4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 7428985
[2-methoxy-4-[(Z)-[(2-methylphenyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 9014749
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 71712575

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate?
The IUPAC name of [2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate (CID 44624842) is [2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate?
The canonical SMILES for [2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate is COc1cc(CC2CO2)ccc1OC(=O)c1cccnc1.
What is the InChIKey of [2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate?
The InChIKey is GMJMFZZDUXNGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-19-15-8-11(7-13-10-20-13)4-5-14(15)21-16(18)12-3-2-6-17-9-12/h2-6,8-9,13H,7,10H2,1H3.
What are the key properties of [2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate?
[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 44624842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).