sodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate

C19H11ClF3NaO4 — CID 23667798

IUPACsodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
SMILESO=C([O-])c1ccc(Cc2cc(Cl)ccc2OCc2cc(F)c(F)c(F)c2)o1.[Na+]
InChIInChI=1S/C19H12ClF3O4.Na/c20-12-1-3-16(26-9-10-5-14(21)18(23)15(22)6-10)11(7-12)8-13-2-4-17(27-13)19(24)25;/h1-7H,8-9H2,(H,24,25);/q;+1/p-1
InChIKeyZQFDWJISJIQWSS-UHFFFAOYSA-M
MW418.73 g/mol
LogP0.89
Rot. Bonds6

About sodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate

sodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate (PubChem CID 23667798) has the molecular formula C19H11ClF3NaO4 and a molecular weight of 418.73 g/mol. Its IUPAC name is sodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namesodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
PubChem CID23667798
Molecular FormulaC19H11ClF3NaO4
Molecular Weight418.73 g/mol
Exact Mass418.02
IUPAC Namesodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
SMILESO=C([O-])c1ccc(Cc2cc(Cl)ccc2OCc2cc(F)c(F)c(F)c2)o1.[Na+]
InChIInChI=1S/C19H12ClF3O4.Na/c20-12-1-3-16(26-9-10-5-14(21)18(23)15(22)6-10)11(7-12)8-13-2-4-17(27-13)19(24)25;/h1-7H,8-9H2,(H,24,25);/q;+1/p-1
InChIKeyZQFDWJISJIQWSS-UHFFFAOYSA-M
XLogP0.89
TPSA62.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.73
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze sodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 5-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
CID 23667794
5-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
CID 59845812
5-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2-fluorophenyl)furan-2-carboxamide
CID 15605179
methyl 5-[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate
CID 143316139
5-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]-N-(2,6-difluorophenyl)furan-2-carboxamide
CID 15605379
5-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]furan-2-carboxylic acid
CID 15604735
N-tert-butyl-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxamide
CID 15605115
5-[(4-chlorophenoxy)methyl]furan-2-carboxylate
CID 4740544
5-[(2-butoxy-5-chlorophenyl)methyl]-N-(2-fluorophenyl)furan-2-carboxamide
CID 71051932
[4-chloro-2-[[5-[(2,6-difluorophenyl)carbamoyl]furan-2-yl]methyl]phenyl] acetate
CID 59845829
4-[[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27110005
4-chloro-6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 59384279

Frequently Asked Questions

What is the IUPAC name of sodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate?
The IUPAC name of sodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate (CID 23667798) is sodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate.
What is the SMILES notation for sodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate?
The canonical SMILES for sodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate is O=C([O-])c1ccc(Cc2cc(Cl)ccc2OCc2cc(F)c(F)c(F)c2)o1.[Na+].
What is the InChIKey of sodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate?
The InChIKey is ZQFDWJISJIQWSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12ClF3O4.Na/c20-12-1-3-16(26-9-10-5-14(21)18(23)15(22)6-10)11(7-12)8-13-2-4-17(27-13)19(24)25;/h1-7H,8-9H2,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate?
sodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate has a molecular weight of 418.73 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[[5-chloro-2-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]furan-2-carboxylate is sourced from PubChem (CID 23667798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).