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

C26H26N2O4 — CID 68703730

IUPACethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1ccc(OCC(C)(C)c2ccc(OC)cc2)c(C#N)c1
InChIInChI=1S/C26H26N2O4/c1-5-31-25(29)22-7-6-14-28-24(22)18-8-13-23(19(15-18)16-27)32-17-26(2,3)20-9-11-21(30-4)12-10-20/h6-15H,5,17H2,1-4H3
InChIKeyIPGWWOWAPDQSAE-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.16
Rot. Bonds8

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

ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate (PubChem CID 68703730) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate
PubChem CID68703730
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Nameethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1ccc(OCC(C)(C)c2ccc(OC)cc2)c(C#N)c1
InChIInChI=1S/C26H26N2O4/c1-5-31-25(29)22-7-6-14-28-24(22)18-8-13-23(19(15-18)16-27)32-17-26(2,3)20-9-11-21(30-4)12-10-20/h6-15H,5,17H2,1-4H3
InChIKeyIPGWWOWAPDQSAE-UHFFFAOYSA-N
XLogP5.16
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
CID 68702096
ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate
CID 59141051
ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate
CID 68702088
ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate
CID 68705153
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
ethyl 2-(4-cyano-2-methoxyphenoxy)pyridine-3-carboxylate
CID 47082860
2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid
CID 68704440
ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate
CID 46897783
ethyl 4-[3-cyano-4-(2-methylpropoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxylate
CID 175364494
ethyl 2-[3-(1H-pyrazol-5-yl)phenyl]pyridine-3-carboxylate
CID 31018317

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate (CID 68703730) is ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1-c1ccc(OCC(C)(C)c2ccc(OC)cc2)c(C#N)c1.
What is the InChIKey of ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate?
The InChIKey is IPGWWOWAPDQSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-5-31-25(29)22-7-6-14-28-24(22)18-8-13-23(19(15-18)16-27)32-17-26(2,3)20-9-11-21(30-4)12-10-20/h6-15H,5,17H2,1-4H3.
What are the key properties of ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate?
ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 68703730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).