sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate

C24H14F4NNaO2 — CID 23673428

IUPACsodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate
SMILESCc1c(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIInChI=1S/C24H15F4NO2.Na/c1-13-21(23(30)31)19-12-18(25)10-11-20(19)29-22(13)16-4-2-14(3-5-16)15-6-8-17(9-7-15)24(26,27)28;/h2-12H,1H3,(H,30,31);/q;+1/p-1
InChIKeyFKKBAGHPRFJKTE-UHFFFAOYSA-M
MW447.36 g/mol
LogP2.40
Rot. Bonds3

About sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate

sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate (PubChem CID 23673428) has the molecular formula C24H14F4NNaO2 and a molecular weight of 447.36 g/mol. Its IUPAC name is sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Namesodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate
PubChem CID23673428
Molecular FormulaC24H14F4NNaO2
Molecular Weight447.36 g/mol
Exact Mass447.09
IUPAC Namesodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate
SMILESCc1c(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIInChI=1S/C24H15F4NO2.Na/c1-13-21(23(30)31)19-12-18(25)10-11-20(19)29-22(13)16-4-2-14(3-5-16)15-6-8-17(9-7-15)24(26,27)28;/h2-12H,1H3,(H,30,31);/q;+1/p-1
InChIKeyFKKBAGHPRFJKTE-UHFFFAOYSA-M
XLogP2.40
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate?
The IUPAC name of sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate (CID 23673428) is sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate.
What is the SMILES notation for sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate?
The canonical SMILES for sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate is Cc1c(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+].
What is the InChIKey of sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate?
The InChIKey is FKKBAGHPRFJKTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H15F4NO2.Na/c1-13-21(23(30)31)19-12-18(25)10-11-20(19)29-22(13)16-4-2-14(3-5-16)15-6-8-17(9-7-15)24(26,27)28;/h2-12H,1H3,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate?
sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate has a molecular weight of 447.36 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 23673428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).