ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate

C24H27NO4 — CID 2129850

IUPACethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCC(C)CC3)c12
InChIInChI=1S/C24H27NO4/c1-3-28-24(27)22-21-18(15-25-13-11-16(2)12-14-25)19(26)9-10-20(21)29-23(22)17-7-5-4-6-8-17/h4-10,16,26H,3,11-15H2,1-2H3
InChIKeyYDARBKORYFGQMH-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.21
Rot. Bonds5

About ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate

ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 2129850) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID2129850
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Nameethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCC(C)CC3)c12
InChIInChI=1S/C24H27NO4/c1-3-28-24(27)22-21-18(15-25-13-11-16(2)12-14-25)19(26)9-10-20(21)29-23(22)17-7-5-4-6-8-17/h4-10,16,26H,3,11-15H2,1-2H3
InChIKeyYDARBKORYFGQMH-UHFFFAOYSA-N
XLogP5.21
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate (CID 2129850) is ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCC(C)CC3)c12.
What is the InChIKey of ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is YDARBKORYFGQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-3-28-24(27)22-21-18(15-25-13-11-16(2)12-14-25)19(26)9-10-20(21)29-23(22)17-7-5-4-6-8-17/h4-10,16,26H,3,11-15H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-4-[(4-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2129850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).