ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate

C19H20N2O3 — CID 68702096

IUPACethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1ccc(OCC(C)C)c(C#N)c1
InChIInChI=1S/C19H20N2O3/c1-4-23-19(22)16-6-5-9-21-18(16)14-7-8-17(15(10-14)11-20)24-12-13(2)3/h5-10,13H,4,12H2,1-3H3
InChIKeyNQCISACZRNHFQQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.83
Rot. Bonds6

About ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate

ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate (PubChem CID 68702096) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
PubChem CID68702096
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Nameethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1ccc(OCC(C)C)c(C#N)c1
InChIInChI=1S/C19H20N2O3/c1-4-23-19(22)16-6-5-9-21-18(16)14-7-8-17(15(10-14)11-20)24-12-13(2)3/h5-10,13H,4,12H2,1-3H3
InChIKeyNQCISACZRNHFQQ-UHFFFAOYSA-N
XLogP3.83
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate
CID 59141051
ethyl 4-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxylate
CID 175364494
ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate
CID 68703730
ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate
CID 68705153
ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate
CID 68702088
2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 68701412
ethyl 2-(3-ethoxycarbonylphenyl)pyridine-3-carboxylate
CID 134833739
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
diethyl 2,5-bis[3,4-bis(2-methylpropoxy)phenyl]benzene-1,4-dicarboxylate
CID 22146246
2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
CID 11616351
2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile
CID 118420229
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate (CID 68702096) is ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1-c1ccc(OCC(C)C)c(C#N)c1.
What is the InChIKey of ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate?
The InChIKey is NQCISACZRNHFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-4-23-19(22)16-6-5-9-21-18(16)14-7-8-17(15(10-14)11-20)24-12-13(2)3/h5-10,13H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate?
ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 68702096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).