sodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide

C26H21F6N2NaO5 — CID 162203997

IUPACsodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide
SMILESCCOC(=O)Cc1ccc2ncc(C(F)(F)F)cc2c1.O=C(O)Cc1ccc2ncc(C(F)(F)F)cc2c1.[Na+].[OH-]
InChIInChI=1S/C14H12F3NO2.C12H8F3NO2.Na.H2O/c1-2-20-13(19)6-9-3-4-12-10(5-9)7-11(8-18-12)14(15,16)17;13-12(14,15)9-5-8-3-7(4-11(17)18)1-2-10(8)16-6-9;;/h3-5,7-8H,2,6H2,1H3;1-3,5-6H,4H2,(H,17,18);;1H2/q;;+1;/p-1
InChIKeyZRYKUJRHQDIXKV-UHFFFAOYSA-M
MW578.44 g/mol
LogP3.07
Rot. Bonds5

About sodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide

sodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide (PubChem CID 162203997) has the molecular formula C26H21F6N2NaO5 and a molecular weight of 578.44 g/mol. Its IUPAC name is sodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide.

Molecular Properties

Compound Namesodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide
PubChem CID162203997
Molecular FormulaC26H21F6N2NaO5
Molecular Weight578.44 g/mol
Exact Mass578.13
IUPAC Namesodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide
SMILESCCOC(=O)Cc1ccc2ncc(C(F)(F)F)cc2c1.O=C(O)Cc1ccc2ncc(C(F)(F)F)cc2c1.[Na+].[OH-]
InChIInChI=1S/C14H12F3NO2.C12H8F3NO2.Na.H2O/c1-2-20-13(19)6-9-3-4-12-10(5-9)7-11(8-18-12)14(15,16)17;13-12(14,15)9-5-8-3-7(4-11(17)18)1-2-10(8)16-6-9;;/h3-5,7-8H,2,6H2,1H3;1-3,5-6H,4H2,(H,17,18);;1H2/q;;+1;/p-1
InChIKeyZRYKUJRHQDIXKV-UHFFFAOYSA-M
XLogP3.07
TPSA119.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide?
The IUPAC name of sodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide (CID 162203997) is sodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide.
What is the SMILES notation for sodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide?
The canonical SMILES for sodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide is CCOC(=O)Cc1ccc2ncc(C(F)(F)F)cc2c1.O=C(O)Cc1ccc2ncc(C(F)(F)F)cc2c1.[Na+].[OH-].
What is the InChIKey of sodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide?
The InChIKey is ZRYKUJRHQDIXKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12F3NO2.C12H8F3NO2.Na.H2O/c1-2-20-13(19)6-9-3-4-12-10(5-9)7-11(8-18-12)14(15,16)17;13-12(14,15)9-5-8-3-7(4-11(17)18)1-2-10(8)16-6-9;;/h3-5,7-8H,2,6H2,1H3;1-3,5-6H,4H2,(H,17,18);;1H2/q;;+1;/p-1.
What are the key properties of sodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide?
sodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide has a molecular weight of 578.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide is sourced from PubChem (CID 162203997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).