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

C24H28ClNO4 — CID 2891801

IUPACethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCCCC3C)c12.Cl
InChIInChI=1S/C24H27NO4.ClH/c1-3-28-24(27)22-21-18(15-25-14-8-7-9-16(25)2)19(26)12-13-20(21)29-23(22)17-10-5-4-6-11-17;/h4-6,10-13,16,26H,3,7-9,14-15H2,1-2H3;1H
InChIKeySMZDASMPKSOUFK-UHFFFAOYSA-N
MW429.94 g/mol
LogP5.78
Rot. Bonds5

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

ethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride (PubChem CID 2891801) has the molecular formula C24H28ClNO4 and a molecular weight of 429.94 g/mol. Its IUPAC name is ethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride
PubChem CID2891801
Molecular FormulaC24H28ClNO4
Molecular Weight429.94 g/mol
Exact Mass429.17
IUPAC Nameethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCCCC3C)c12.Cl
InChIInChI=1S/C24H27NO4.ClH/c1-3-28-24(27)22-21-18(15-25-14-8-7-9-16(25)2)19(26)12-13-20(21)29-23(22)17-10-5-4-6-11-17;/h4-6,10-13,16,26H,3,7-9,14-15H2,1-2H3;1H
InChIKeySMZDASMPKSOUFK-UHFFFAOYSA-N
XLogP5.78
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.94
LogP ≤ 55.78
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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Related Compounds

2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate)
CID 44786236
ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride
CID 46863701
methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate
CID 16800660
N-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide
CID 7540060
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
CID 122644523
ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
CID 23267424
4-ethyl-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylic acid
CID 134588362
ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 40954795
ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 686798
ethyl 4-hydroxy-5-methyl-2-phenylfuran-3-carboxylate
CID 117059608
ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576585
N-cyclopentyl-4-[(2-ethylpiperidin-1-yl)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
CID 18593788

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride (CID 2891801) is ethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride is CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCCCC3C)c12.Cl.
What is the InChIKey of ethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride?
The InChIKey is SMZDASMPKSOUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4.ClH/c1-3-28-24(27)22-21-18(15-25-14-8-7-9-16(25)2)19(26)12-13-20(21)29-23(22)17-10-5-4-6-11-17;/h4-6,10-13,16,26H,3,7-9,14-15H2,1-2H3;1H.
What are the key properties of ethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride?
ethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride has a molecular weight of 429.94 g/mol, XLogP of 5.78, 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-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride is sourced from PubChem (CID 2891801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).