sodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate

C16H12NNaO3 — CID 23682500

IUPACsodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate
SMILESO=C([O-])c1cc2cc(CCc3cccnc3)ccc2o1.[Na+]
InChIInChI=1S/C16H13NO3.Na/c18-16(19)15-9-13-8-11(5-6-14(13)20-15)3-4-12-2-1-7-17-10-12;/h1-2,5-10H,3-4H2,(H,18,19);/q;+1/p-1
InChIKeyAXAXCSUGMXXNIU-UHFFFAOYSA-M
MW289.27 g/mol
LogP-1.02
Rot. Bonds4

About sodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate

sodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate (PubChem CID 23682500) has the molecular formula C16H12NNaO3 and a molecular weight of 289.27 g/mol. Its IUPAC name is sodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namesodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate
PubChem CID23682500
Molecular FormulaC16H12NNaO3
Molecular Weight289.27 g/mol
Exact Mass289.07
IUPAC Namesodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate
SMILESO=C([O-])c1cc2cc(CCc3cccnc3)ccc2o1.[Na+]
InChIInChI=1S/C16H13NO3.Na/c18-16(19)15-9-13-8-11(5-6-14(13)20-15)3-4-12-2-1-7-17-10-12;/h1-2,5-10H,3-4H2,(H,18,19);/q;+1/p-1
InChIKeyAXAXCSUGMXXNIU-UHFFFAOYSA-M
XLogP-1.02
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Furegrelate
CID 3437
Furegrelate Sodium
CID 23724912
4-(2-Benzofuranyl)pyridine
CID 65590
3-(Pyridin-2-ylsulfanylmethyl)-benzofuran-2-carboxylic acid
CID 646827
5-Chloropyridin-3-yl benzofuran-2-carboxylate
CID 16204318
Ethyl 3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylate
CID 489114
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
1-(4-(5-(Pyridin-3-yl)benzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16738333
Sodium 5-(3-pyridinylmethyl)-2-benzofurancarboxylate
CID 23663954
4-Methyl-9-phenyl-8-(pyridine-2-carbonyl)furo[2,3-h]chromen-2-one
CID 44600531
4-[5-(5-Methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-3-yl]pyridine
CID 45482767
4-(Benzofuran-5-yl)pyridine
CID 69909895

Frequently Asked Questions

What is the IUPAC name of sodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of sodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate (CID 23682500) is sodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for sodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for sodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate is O=C([O-])c1cc2cc(CCc3cccnc3)ccc2o1.[Na+].
What is the InChIKey of sodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate?
The InChIKey is AXAXCSUGMXXNIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13NO3.Na/c18-16(19)15-9-13-8-11(5-6-14(13)20-15)3-4-12-2-1-7-17-10-12;/h1-2,5-10H,3-4H2,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate?
sodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate has a molecular weight of 289.27 g/mol, XLogP of -1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2-pyridin-3-ylethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 23682500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).