sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate

C23H18Cl2FN2NaO3 — CID 89444182

IUPACsodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate
SMILESO=C([O-])c1cccc2c1NCCN2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F.[Na+]
InChIInChI=1S/C23H19Cl2FN2O3.Na/c24-16-6-7-21(31-13-14-4-5-17(25)11-19(14)26)15(10-16)12-28-9-8-27-22-18(23(29)30)2-1-3-20(22)28;/h1-7,10-11,27H,8-9,12-13H2,(H,29,30);/q;+1/p-1
InChIKeyMBVZOPPZYHCHSQ-UHFFFAOYSA-M
MW483.30 g/mol
LogP1.51
Rot. Bonds6

About sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate

sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate (PubChem CID 89444182) has the molecular formula C23H18Cl2FN2NaO3 and a molecular weight of 483.30 g/mol. Its IUPAC name is sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate.

Molecular Properties

Compound Namesodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate
PubChem CID89444182
Molecular FormulaC23H18Cl2FN2NaO3
Molecular Weight483.30 g/mol
Exact Mass482.06
IUPAC Namesodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate
SMILESO=C([O-])c1cccc2c1NCCN2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F.[Na+]
InChIInChI=1S/C23H19Cl2FN2O3.Na/c24-16-6-7-21(31-13-14-4-5-17(25)11-19(14)26)15(10-16)12-28-9-8-27-22-18(23(29)30)2-1-3-20(22)28;/h1-7,10-11,27H,8-9,12-13H2,(H,29,30);/q;+1/p-1
InChIKeyMBVZOPPZYHCHSQ-UHFFFAOYSA-M
XLogP1.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate?
The IUPAC name of sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate (CID 89444182) is sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate.
What is the SMILES notation for sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate?
The canonical SMILES for sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate is O=C([O-])c1cccc2c1NCCN2Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1F.[Na+].
What is the InChIKey of sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate?
The InChIKey is MBVZOPPZYHCHSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H19Cl2FN2O3.Na/c24-16-6-7-21(31-13-14-4-5-17(25)11-19(14)26)15(10-16)12-28-9-8-27-22-18(23(29)30)2-1-3-20(22)28;/h1-7,10-11,27H,8-9,12-13H2,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate?
sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate has a molecular weight of 483.30 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate is sourced from PubChem (CID 89444182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).