2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate)

C54H64N2O14 — CID 44786236

IUPAC2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate)
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3C(C)CCCC3C)c12.CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3C(C)CCCC3C)c12.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C25H29NO4.C4H6O6/c2*1-4-29-25(28)23-22-19(15-26-16(2)9-8-10-17(26)3)20(27)13-14-21(22)30-24(23)18-11-6-5-7-12-18;5-1(3(7)8)2(6)4(9)10/h2*5-7,11-14,16-17,27H,4,8-10,15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyUYNYSOZANOZNOK-UHFFFAOYSA-N
MW965.11 g/mol
LogP9.37
Rot. Bonds13

About 2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate)

2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate) (PubChem CID 44786236) has the molecular formula C54H64N2O14 and a molecular weight of 965.11 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate).

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate)
PubChem CID44786236
Molecular FormulaC54H64N2O14
Molecular Weight965.11 g/mol
Exact Mass964.44
IUPAC Name2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate)
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3C(C)CCCC3C)c12.CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3C(C)CCCC3C)c12.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C25H29NO4.C4H6O6/c2*1-4-29-25(28)23-22-19(15-26-16(2)9-8-10-17(26)3)20(27)13-14-21(22)30-24(23)18-11-6-5-7-12-18;5-1(3(7)8)2(6)4(9)10/h2*5-7,11-14,16-17,27H,4,8-10,15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyUYNYSOZANOZNOK-UHFFFAOYSA-N
XLogP9.37
TPSA240.88 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500965.11
LogP ≤ 59.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate)?
The IUPAC name of 2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate) (CID 44786236) is 2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate).
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate)?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate) is CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3C(C)CCCC3C)c12.CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3C(C)CCCC3C)c12.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate)?
The InChIKey is UYNYSOZANOZNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H29NO4.C4H6O6/c2*1-4-29-25(28)23-22-19(15-26-16(2)9-8-10-17(26)3)20(27)13-14-21(22)30-24(23)18-11-6-5-7-12-18;5-1(3(7)8)2(6)4(9)10/h2*5-7,11-14,16-17,27H,4,8-10,15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate)?
2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate) has a molecular weight of 965.11 g/mol, XLogP of 9.37, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate) is sourced from PubChem (CID 44786236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).