ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate

C22H17ClN2O3 — CID 46897783

IUPACethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OCc3ccccc3)c(C#N)c2)ncc1Cl
InChIInChI=1S/C22H17ClN2O3/c1-2-27-22(26)18-11-20(25-13-19(18)23)16-8-9-21(17(10-16)12-24)28-14-15-6-4-3-5-7-15/h3-11,13H,2,14H2,1H3
InChIKeyBUIKWLNPOFZIFC-UHFFFAOYSA-N
MW392.84 g/mol
LogP5.03
Rot. Bonds6

About ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate

ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate (PubChem CID 46897783) has the molecular formula C22H17ClN2O3 and a molecular weight of 392.84 g/mol. Its IUPAC name is ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate
PubChem CID46897783
Molecular FormulaC22H17ClN2O3
Molecular Weight392.84 g/mol
Exact Mass392.09
IUPAC Nameethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OCc3ccccc3)c(C#N)c2)ncc1Cl
InChIInChI=1S/C22H17ClN2O3/c1-2-27-22(26)18-11-20(25-13-19(18)23)16-8-9-21(17(10-16)12-24)28-14-15-6-4-3-5-7-15/h3-11,13H,2,14H2,1H3
InChIKeyBUIKWLNPOFZIFC-UHFFFAOYSA-N
XLogP5.03
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.84
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-chloro-2-pyridin-3-ylpyridine-4-carboxylate
CID 46317829
5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile
CID 175686489
ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate
CID 59141051
2-phenylmethoxy-5-pyridin-4-ylbenzonitrile
CID 69398181
benzyl 2-cyano-5-methylbenzoate
CID 172648962
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 6-bromo-4-phenylmethoxypyridine-3-carboxylate
CID 59477910
2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 155553322
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399374
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
ethyl 2-(2-cyano-5-phenylmethoxyphenoxy)acetate
CID 54227701

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate (CID 46897783) is ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(OCc3ccccc3)c(C#N)c2)ncc1Cl.
What is the InChIKey of ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate?
The InChIKey is BUIKWLNPOFZIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3/c1-2-27-22(26)18-11-20(25-13-19(18)23)16-8-9-21(17(10-16)12-24)28-14-15-6-4-3-5-7-15/h3-11,13H,2,14H2,1H3.
What are the key properties of ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate?
ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate has a molecular weight of 392.84 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate is sourced from PubChem (CID 46897783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).