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

C22H26ClNO6 — CID 24834988

IUPACethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)oc2ccc(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C22H25NO6.ClH/c1-6-28-22(25)20-19-14(12-23(2)3)15(24)8-10-17(19)29-21(20)13-7-9-16(26-4)18(11-13)27-5;/h7-11,24H,6,12H2,1-5H3;1H
InChIKeyZIVKZSMDKANJPL-UHFFFAOYSA-N
MW435.90 g/mol
LogP4.48
Rot. Bonds7

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

ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride (PubChem CID 24834988) has the molecular formula C22H26ClNO6 and a molecular weight of 435.90 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride
PubChem CID24834988
Molecular FormulaC22H26ClNO6
Molecular Weight435.90 g/mol
Exact Mass435.14
IUPAC Nameethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)oc2ccc(O)c(CN(C)C)c12.Cl
InChIInChI=1S/C22H25NO6.ClH/c1-6-28-22(25)20-19-14(12-23(2)3)15(24)8-10-17(19)29-21(20)13-7-9-16(26-4)18(11-13)27-5;/h7-11,24H,6,12H2,1-5H3;1H
InChIKeyZIVKZSMDKANJPL-UHFFFAOYSA-N
XLogP4.48
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride (CID 24834988) is ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride is CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)oc2ccc(O)c(CN(C)C)c12.Cl.
What is the InChIKey of ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride?
The InChIKey is ZIVKZSMDKANJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6.ClH/c1-6-28-22(25)20-19-14(12-23(2)3)15(24)8-10-17(19)29-21(20)13-7-9-16(26-4)18(11-13)27-5;/h7-11,24H,6,12H2,1-5H3;1H.
What are the key properties of ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride?
ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride has a molecular weight of 435.90 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride is sourced from PubChem (CID 24834988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).