sodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate

C19H13N2NaO4 — CID 155567657

IUPACsodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)[O-])cc4)no3)cc12.[Na+]
InChIInChI=1S/C19H14N2O4.Na/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23;/h3-9H,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyAHELRKCVYDQECB-UHFFFAOYSA-M
MW356.31 g/mol
LogP0.13
Rot. Bonds3

About sodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate

sodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 155567657) has the molecular formula C19H13N2NaO4 and a molecular weight of 356.31 g/mol. Its IUPAC name is sodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namesodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID155567657
Molecular FormulaC19H13N2NaO4
Molecular Weight356.31 g/mol
Exact Mass356.08
IUPAC Namesodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)[O-])cc4)no3)cc12.[Na+]
InChIInChI=1S/C19H14N2O4.Na/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23;/h3-9H,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyAHELRKCVYDQECB-UHFFFAOYSA-M
XLogP0.13
TPSA92.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of sodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate (CID 155567657) is sodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for sodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for sodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate is Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)[O-])cc4)no3)cc12.[Na+].
What is the InChIKey of sodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is AHELRKCVYDQECB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14N2O4.Na/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23;/h3-9H,1-2H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate?
sodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 356.31 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 155567657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).