ethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate

C23H20N2O4 — CID 1192760

IUPACethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(/C=N/Cc1ccccn1)c(O)c1ccccc12
InChIInChI=1S/C23H20N2O4/c1-3-28-23(27)19-14(2)29-22-17-10-5-4-9-16(17)21(26)18(20(19)22)13-24-12-15-8-6-7-11-25-15/h4-11,13,26H,3,12H2,1-2H3/b24-13+
InChIKeyPJLYIVZSINHMIU-ZMOGYAJESA-N
MW388.42 g/mol
LogP4.79
Rot. Bonds5

About ethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate

ethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate (PubChem CID 1192760) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate
PubChem CID1192760
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Nameethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(/C=N/Cc1ccccn1)c(O)c1ccccc12
InChIInChI=1S/C23H20N2O4/c1-3-28-23(27)19-14(2)29-22-17-10-5-4-9-16(17)21(26)18(20(19)22)13-24-12-15-8-6-7-11-25-15/h4-11,13,26H,3,12H2,1-2H3/b24-13+
InChIKeyPJLYIVZSINHMIU-ZMOGYAJESA-N
XLogP4.79
TPSA84.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate (CID 1192760) is ethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(/C=N/Cc1ccccn1)c(O)c1ccccc12.
What is the InChIKey of ethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is PJLYIVZSINHMIU-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H20N2O4/c1-3-28-23(27)19-14(2)29-22-17-10-5-4-9-16(17)21(26)18(20(19)22)13-24-12-15-8-6-7-11-25-15/h4-11,13,26H,3,12H2,1-2H3/b24-13+.
What are the key properties of ethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate?
ethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-methyl-4-(pyridin-2-ylmethyliminomethyl)benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 1192760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).