sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate

C30H18FN4NaO6 — CID 162252966

IUPACsodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate
SMILESO=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.O=C([O-])c1cccc(-c2noc(-c3ccccc3)n2)c1.[Na+]
InChIInChI=1S/C15H9FN2O3.C15H10N2O3.Na/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20;18-15(19)12-8-4-7-11(9-12)13-16-14(20-17-13)10-5-2-1-3-6-10;/h1-8H,(H,19,20);1-9H,(H,18,19);/q;;+1/p-1
InChIKeyNSMCIDMETWATLO-UHFFFAOYSA-M
MW572.48 g/mol
LogP2.01
Rot. Bonds6

About sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate

sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate (PubChem CID 162252966) has the molecular formula C30H18FN4NaO6 and a molecular weight of 572.48 g/mol. Its IUPAC name is sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate.

Molecular Properties

Compound Namesodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate
PubChem CID162252966
Molecular FormulaC30H18FN4NaO6
Molecular Weight572.48 g/mol
Exact Mass572.11
IUPAC Namesodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate
SMILESO=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.O=C([O-])c1cccc(-c2noc(-c3ccccc3)n2)c1.[Na+]
InChIInChI=1S/C15H9FN2O3.C15H10N2O3.Na/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20;18-15(19)12-8-4-7-11(9-12)13-16-14(20-17-13)10-5-2-1-3-6-10;/h1-8H,(H,19,20);1-9H,(H,18,19);/q;;+1/p-1
InChIKeyNSMCIDMETWATLO-UHFFFAOYSA-M
XLogP2.01
TPSA155.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

sodium 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 23705996
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 91884623
3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159299001
[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamic acid
CID 91226224
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid
CID 135924068
3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11357624
[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
CID 123369622
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281998
2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 121320596
3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11414183
3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 79807411

Frequently Asked Questions

What is the IUPAC name of sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate?
The IUPAC name of sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate (CID 162252966) is sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate.
What is the SMILES notation for sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate?
The canonical SMILES for sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate is O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.O=C([O-])c1cccc(-c2noc(-c3ccccc3)n2)c1.[Na+].
What is the InChIKey of sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate?
The InChIKey is NSMCIDMETWATLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H9FN2O3.C15H10N2O3.Na/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20;18-15(19)12-8-4-7-11(9-12)13-16-14(20-17-13)10-5-2-1-3-6-10;/h1-8H,(H,19,20);1-9H,(H,18,19);/q;;+1/p-1.
What are the key properties of sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate?
sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate has a molecular weight of 572.48 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate is sourced from PubChem (CID 162252966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).