(2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile

C23H23FN2O7-2 — CID 86595686

IUPAC(2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile
SMILESCNCCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-]
InChIInChI=1S/C19H19FN2O.C4H6O6/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19;5-1(3(7)8)2(6)4(9)10/h3-8,11,22H,2,9-10,13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/p-2/t19-;1-,2-/m11/s1
InChIKeySUJMSAUIOJVXRG-AOSJBURYSA-L
MW458.44 g/mol
LogP-1.32
Rot. Bonds8

About (2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile

(2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile (PubChem CID 86595686) has the molecular formula C23H23FN2O7-2 and a molecular weight of 458.44 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile
PubChem CID86595686
Molecular FormulaC23H23FN2O7-2
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile
SMILESCNCCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-]
InChIInChI=1S/C19H19FN2O.C4H6O6/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19;5-1(3(7)8)2(6)4(9)10/h3-8,11,22H,2,9-10,13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/p-2/t19-;1-,2-/m11/s1
InChIKeySUJMSAUIOJVXRG-AOSJBURYSA-L
XLogP-1.32
TPSA165.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile (CID 86595686) is (2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile is CNCCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile?
The InChIKey is SUJMSAUIOJVXRG-AOSJBURYSA-L. The full InChI is InChI=1S/C19H19FN2O.C4H6O6/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19;5-1(3(7)8)2(6)4(9)10/h3-8,11,22H,2,9-10,13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/p-2/t19-;1-,2-/m11/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile?
(2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile has a molecular weight of 458.44 g/mol, XLogP of -1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioate;(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 86595686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).