2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile

C26H28N2O7 — CID 72748659

IUPAC2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile
SMILESCC1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H22N2O.C4H6O6/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18;5-1(3(7)8)2(6)4(9)10/h4-9,13-14,16H,2-3,10-12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNISULOSDVFYWIH-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.88
Rot. Bonds7

About 2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile

2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile (PubChem CID 72748659) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile
PubChem CID72748659
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile
SMILESCC1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H22N2O.C4H6O6/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18;5-1(3(7)8)2(6)4(9)10/h4-9,13-14,16H,2-3,10-12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNISULOSDVFYWIH-UHFFFAOYSA-N
XLogP2.88
TPSA155.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile (CID 72748659) is 2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile is CC1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile?
The InChIKey is NISULOSDVFYWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O.C4H6O6/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18;5-1(3(7)8)2(6)4(9)10/h4-9,13-14,16H,2-3,10-12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile?
2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile has a molecular weight of 480.52 g/mol, XLogP of 2.88, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 72748659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).