ethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate

C23H23N3O4 — CID 3537552

IUPACethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(/C=N/CCCn1ccnc1)c(O)c1ccccc12
InChIInChI=1S/C23H23N3O4/c1-3-29-23(28)19-15(2)30-22-17-8-5-4-7-16(17)21(27)18(20(19)22)13-24-9-6-11-26-12-10-25-14-26/h4-5,7-8,10,12-14,27H,3,6,9,11H2,1-2H3/b24-13+
InChIKeyIPWSQQSOVSLNTO-ZMOGYAJESA-N
MW405.45 g/mol
LogP4.48
Rot. Bonds7

About ethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate

ethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate (PubChem CID 3537552) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate
PubChem CID3537552
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Nameethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(/C=N/CCCn1ccnc1)c(O)c1ccccc12
InChIInChI=1S/C23H23N3O4/c1-3-29-23(28)19-15(2)30-22-17-8-5-4-7-16(17)21(27)18(20(19)22)13-24-9-6-11-26-12-10-25-14-26/h4-5,7-8,10,12-14,27H,3,6,9,11H2,1-2H3/b24-13+
InChIKeyIPWSQQSOVSLNTO-ZMOGYAJESA-N
XLogP4.48
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate (CID 3537552) is ethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(/C=N/CCCn1ccnc1)c(O)c1ccccc12.
What is the InChIKey of ethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is IPWSQQSOVSLNTO-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H23N3O4/c1-3-29-23(28)19-15(2)30-22-17-8-5-4-7-16(17)21(27)18(20(19)22)13-24-9-6-11-26-12-10-25-14-26/h4-5,7-8,10,12-14,27H,3,6,9,11H2,1-2H3/b24-13+.
What are the key properties of ethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate?
ethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate has a molecular weight of 405.45 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 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 3537552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).