ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate

C26H26NO4+ — CID 3447353

IUPACethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C[NH+]1CCc3ccccc3C1)c(O)c1ccccc12
InChIInChI=1S/C26H25NO4/c1-3-30-26(29)22-16(2)31-25-20-11-7-6-10-19(20)24(28)21(23(22)25)15-27-13-12-17-8-4-5-9-18(17)14-27/h4-11,28H,3,12-15H2,1-2H3/p+1
InChIKeyVAXADGNCVQLABU-UHFFFAOYSA-O
MW416.50 g/mol
LogP3.92
Rot. Bonds4

About ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate

ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate (PubChem CID 3447353) has the molecular formula C26H26NO4+ and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate
PubChem CID3447353
Molecular FormulaC26H26NO4+
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Nameethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C[NH+]1CCc3ccccc3C1)c(O)c1ccccc12
InChIInChI=1S/C26H25NO4/c1-3-30-26(29)22-16(2)31-25-20-11-7-6-10-19(20)24(28)21(23(22)25)15-27-13-12-17-8-4-5-9-18(17)14-27/h4-11,28H,3,12-15H2,1-2H3/p+1
InChIKeyVAXADGNCVQLABU-UHFFFAOYSA-O
XLogP3.92
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate (CID 3447353) is ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(C[NH+]1CCc3ccccc3C1)c(O)c1ccccc12.
What is the InChIKey of ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is VAXADGNCVQLABU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25NO4/c1-3-30-26(29)22-16(2)31-25-20-11-7-6-10-19(20)24(28)21(23(22)25)15-27-13-12-17-8-4-5-9-18(17)14-27/h4-11,28H,3,12-15H2,1-2H3/p+1.
What are the key properties of ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate?
ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 3447353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).