benzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate

C21H16N2O3 — CID 168984636

IUPACbenzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate
SMILESCOc1cccc(C#N)c1-c1ccncc1C(=O)OCc1ccccc1
InChIInChI=1S/C21H16N2O3/c1-25-19-9-5-8-16(12-22)20(19)17-10-11-23-13-18(17)21(24)26-14-15-6-3-2-4-7-15/h2-11,13H,14H2,1H3
InChIKeyBUVMUTOJUMLOEJ-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.99
Rot. Bonds5

About benzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate

benzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate (PubChem CID 168984636) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is benzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate
PubChem CID168984636
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Namebenzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate
SMILESCOc1cccc(C#N)c1-c1ccncc1C(=O)OCc1ccccc1
InChIInChI=1S/C21H16N2O3/c1-25-19-9-5-8-16(12-22)20(19)17-10-11-23-13-18(17)21(24)26-14-15-6-3-2-4-7-15/h2-11,13H,14H2,1H3
InChIKeyBUVMUTOJUMLOEJ-UHFFFAOYSA-N
XLogP3.99
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate
CID 30290785
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
(2-cyanophenyl)methyl 2-methoxybenzoate
CID 2640366
ethyl 4-(2-amino-3-cyano-6-methylphenyl)pyridine-3-carboxylate
CID 174367270
3-(2,6-dimethoxyphenyl)pyridine-4-carboxylic acid
CID 112694211
(2-cyanophenyl)methyl 2,6-dimethoxybenzoate
CID 4784820
benzyl 2-cyano-5-fluorobenzoate
CID 172648964
benzyl 2-cyano-5-methylbenzoate
CID 172648962
benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate
CID 139067888
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
benzyl 2-cyano-3-methylbenzoate
CID 172648951
benzyl pyridine-3-carboxylate;2-hydroxybenzoic acid
CID 162157539

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate?
The IUPAC name of benzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate (CID 168984636) is benzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate.
What is the SMILES notation for benzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate?
The canonical SMILES for benzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate is COc1cccc(C#N)c1-c1ccncc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate?
The InChIKey is BUVMUTOJUMLOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-25-19-9-5-8-16(12-22)20(19)17-10-11-23-13-18(17)21(24)26-14-15-6-3-2-4-7-15/h2-11,13H,14H2,1H3.
What are the key properties of benzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate?
benzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-cyano-6-methoxyphenyl)pyridine-3-carboxylate is sourced from PubChem (CID 168984636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).