2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid

C26H23F3N2O3 — CID 69026338

IUPAC2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid
SMILESCCc1ccc(C(=O)O)c(-c2ccc(OCCCCc3ccccc3C(F)(F)F)c(C#N)c2)n1
InChIInChI=1S/C26H23F3N2O3/c1-2-20-11-12-21(25(32)33)24(31-20)18-10-13-23(19(15-18)16-30)34-14-6-5-8-17-7-3-4-9-22(17)26(27,28)29/h3-4,7,9-13,15H,2,5-6,8,14H2,1H3,(H,32,33)
InChIKeyCWPJFJFTOWXEQW-UHFFFAOYSA-N
MW468.48 g/mol
LogP6.30
Rot. Bonds9

About 2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid

2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid (PubChem CID 69026338) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid
PubChem CID69026338
Molecular FormulaC26H23F3N2O3
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid
SMILESCCc1ccc(C(=O)O)c(-c2ccc(OCCCCc3ccccc3C(F)(F)F)c(C#N)c2)n1
InChIInChI=1S/C26H23F3N2O3/c1-2-20-11-12-21(25(32)33)24(31-20)18-10-13-23(19(15-18)16-30)34-14-6-5-8-17-7-3-4-9-22(17)26(27,28)29/h3-4,7,9-13,15H,2,5-6,8,14H2,1H3,(H,32,33)
InChIKeyCWPJFJFTOWXEQW-UHFFFAOYSA-N
XLogP6.30
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid (CID 69026338) is 2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid is CCc1ccc(C(=O)O)c(-c2ccc(OCCCCc3ccccc3C(F)(F)F)c(C#N)c2)n1.
What is the InChIKey of 2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid?
The InChIKey is CWPJFJFTOWXEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c1-2-20-11-12-21(25(32)33)24(31-20)18-10-13-23(19(15-18)16-30)34-14-6-5-8-17-7-3-4-9-22(17)26(27,28)29/h3-4,7,9-13,15H,2,5-6,8,14H2,1H3,(H,32,33).
What are the key properties of 2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid?
2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid has a molecular weight of 468.48 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[4-[2-(trifluoromethyl)phenyl]butoxy]phenyl]-6-ethylpyridine-3-carboxylic acid is sourced from PubChem (CID 69026338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).