sodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate

C19H12ClF3NNaO4 — CID 23720670

IUPACsodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate
SMILESO=C([O-])c1nc2cc(Cl)c(OCC(F)(F)F)cc2cc1OCc1ccccc1.[Na+]
InChIInChI=1S/C19H13ClF3NO4.Na/c20-13-8-14-12(6-15(13)28-10-19(21,22)23)7-16(17(24-14)18(25)26)27-9-11-4-2-1-3-5-11;/h1-8H,9-10H2,(H,25,26);/q;+1/p-1
InChIKeyWWXRNIUGUCMPRR-UHFFFAOYSA-M
MW433.75 g/mol
LogP0.78
Rot. Bonds6

About sodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate

sodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate (PubChem CID 23720670) has the molecular formula C19H12ClF3NNaO4 and a molecular weight of 433.75 g/mol. Its IUPAC name is sodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate.

Molecular Properties

Compound Namesodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate
PubChem CID23720670
Molecular FormulaC19H12ClF3NNaO4
Molecular Weight433.75 g/mol
Exact Mass433.03
IUPAC Namesodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate
SMILESO=C([O-])c1nc2cc(Cl)c(OCC(F)(F)F)cc2cc1OCc1ccccc1.[Na+]
InChIInChI=1S/C19H13ClF3NO4.Na/c20-13-8-14-12(6-15(13)28-10-19(21,22)23)7-16(17(24-14)18(25)26)27-9-11-4-2-1-3-5-11;/h1-8H,9-10H2,(H,25,26);/q;+1/p-1
InChIKeyWWXRNIUGUCMPRR-UHFFFAOYSA-M
XLogP0.78
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.75
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Chlorophenyl)-3-hydroxy-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 16099929
2-(4-Chlorobenzyl)-3-hydroxy-8-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 11153727
2-(4-Chlorophenyl)-8-ethoxy-3-hydroxyquinoline-4-carboxylic acid
CID 16099895
2-(4-Chlorophenyl)-3-hydroxy-6-methoxyquinoline-4-carboxylicacid
CID 16100011
2-(4-Chlorophenyl)-3-hydroxy-8-methyl-6-(trifluoromethoxy)-quinoline-4-carboxylic acid
CID 16100016
2-[[7-Chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid
CID 15346943
1-[7-Chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinolin-2-yl]ethanone
CID 19692185
1-[7-Chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone
CID 19692188
3-Phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid
CID 19692189
2-[[7-Chloro-3-hydroxy-6-(2,2,3,3,3-pentafluoropropoxy)quinoline-2-carbonyl]amino]acetic acid
CID 19692201
3-Phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid
CID 19692204
1-[6-(2,2,3,3,4,4,5,5-Octafluoropentoxy)-3-phenylmethoxyquinolin-2-yl]ethanone
CID 19692225

Frequently Asked Questions

What is the IUPAC name of sodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate?
The IUPAC name of sodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate (CID 23720670) is sodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate.
What is the SMILES notation for sodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate?
The canonical SMILES for sodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate is O=C([O-])c1nc2cc(Cl)c(OCC(F)(F)F)cc2cc1OCc1ccccc1.[Na+].
What is the InChIKey of sodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate?
The InChIKey is WWXRNIUGUCMPRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H13ClF3NO4.Na/c20-13-8-14-12(6-15(13)28-10-19(21,22)23)7-16(17(24-14)18(25)26)27-9-11-4-2-1-3-5-11;/h1-8H,9-10H2,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate?
sodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate has a molecular weight of 433.75 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinoline-2-carboxylate is sourced from PubChem (CID 23720670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).