6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate

C23H16ClF3NO3- — CID 58974056

IUPAC6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCC2(C(F)(F)F)CC2)n1
InChIInChI=1S/C23H17ClF3NO3/c24-14-8-9-20(31-13-22(10-11-22)23(25,26)27)17(12-14)15-4-1-2-5-16(15)18-6-3-7-19(28-18)21(29)30/h1-9,12H,10-11,13H2,(H,29,30)/p-1
InChIKeyMHQJPLHQQUNQOC-UHFFFAOYSA-M
MW446.83 g/mol
LogP5.15
Rot. Bonds6

About 6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate

6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate (PubChem CID 58974056) has the molecular formula C23H16ClF3NO3- and a molecular weight of 446.83 g/mol. Its IUPAC name is 6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate
PubChem CID58974056
Molecular FormulaC23H16ClF3NO3-
Molecular Weight446.83 g/mol
Exact Mass446.08
IUPAC Name6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCC2(C(F)(F)F)CC2)n1
InChIInChI=1S/C23H17ClF3NO3/c24-14-8-9-20(31-13-22(10-11-22)23(25,26)27)17(12-14)15-4-1-2-5-16(15)18-6-3-7-19(28-18)21(29)30/h1-9,12H,10-11,13H2,(H,29,30)/p-1
InChIKeyMHQJPLHQQUNQOC-UHFFFAOYSA-M
XLogP5.15
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.83
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 91900452
6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 58974040
sodium 6-[2-(5-chloro-2-cyclopentyloxyphenyl)phenyl]pyridine-2-carboxylate
CID 23699583
sodium 6-[2-[5-bromo-2-(2,2-dimethylpropoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 23684928
ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 58974058
sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate
CID 59808916
6-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 58974055
sodium 6-[2-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 23713253
sodium 6-[2-[5-bromo-2-(cyclohexylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 23689714
ethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 58974061
sodium 6-[2-[5-bromo-2-[(2S)-2-methylbutoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 23690268
sodium 6-[2-[5-bromo-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 69455323

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of 6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate (CID 58974056) is 6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for 6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for 6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate is O=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCC2(C(F)(F)F)CC2)n1.
What is the InChIKey of 6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate?
The InChIKey is MHQJPLHQQUNQOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17ClF3NO3/c24-14-8-9-20(31-13-22(10-11-22)23(25,26)27)17(12-14)15-4-1-2-5-16(15)18-6-3-7-19(28-18)21(29)30/h1-9,12H,10-11,13H2,(H,29,30)/p-1.
What are the key properties of 6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate?
6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 446.83 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 58974056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).