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

C20H22ClNO4 — CID 10452131

IUPACethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C20H21NO4.ClH/c1-4-24-20(23)18-17-14(12-21(2)3)15(22)10-11-16(17)25-19(18)13-8-6-5-7-9-13;/h5-11,22H,4,12H2,1-3H3;1H
InChIKeyOBTUDMCEULZBKV-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.47
Rot. Bonds5

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

ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride (PubChem CID 10452131) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride
PubChem CID10452131
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Nameethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C20H21NO4.ClH/c1-4-24-20(23)18-17-14(12-21(2)3)15(22)10-11-16(17)25-19(18)13-8-6-5-7-9-13;/h5-11,22H,4,12H2,1-3H3;1H
InChIKeyOBTUDMCEULZBKV-UHFFFAOYSA-N
XLogP4.47
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.47
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 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride (CID 10452131) is ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride is CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN(C)C)c12.Cl.
What is the InChIKey of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride?
The InChIKey is OBTUDMCEULZBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4.ClH/c1-4-24-20(23)18-17-14(12-21(2)3)15(22)10-11-16(17)25-19(18)13-8-6-5-7-9-13;/h5-11,22H,4,12H2,1-3H3;1H.
What are the key properties of ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride?
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride has a molecular weight of 375.85 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride is sourced from PubChem (CID 10452131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).