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

C25H23NO5 — CID 4299423

IUPACethyl 4-[(4-ethoxyphenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(/C=N/c1ccc(OCC)cc1)c(O)c1ccccc12
InChIInChI=1S/C25H23NO5/c1-4-29-17-12-10-16(11-13-17)26-14-20-22-21(25(28)30-5-2)15(3)31-24(22)19-9-7-6-8-18(19)23(20)27/h6-14,27H,4-5H2,1-3H3/b26-14+
InChIKeySGTHMZPWNWGPDU-VULFUBBASA-N
MW417.46 g/mol
LogP5.93
Rot. Bonds6

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

ethyl 4-[(4-ethoxyphenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (PubChem CID 4299423) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is ethyl 4-[(4-ethoxyphenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-ethoxyphenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
PubChem CID4299423
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Nameethyl 4-[(4-ethoxyphenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(/C=N/c1ccc(OCC)cc1)c(O)c1ccccc12
InChIInChI=1S/C25H23NO5/c1-4-29-17-12-10-16(11-13-17)26-14-20-22-21(25(28)30-5-2)15(3)31-24(22)19-9-7-6-8-18(19)23(20)27/h6-14,27H,4-5H2,1-3H3/b26-14+
InChIKeySGTHMZPWNWGPDU-VULFUBBASA-N
XLogP5.93
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.93
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 4-[(4-ethoxyphenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-[(4-ethoxyphenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (CID 4299423) is ethyl 4-[(4-ethoxyphenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-ethoxyphenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-ethoxyphenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(/C=N/c1ccc(OCC)cc1)c(O)c1ccccc12.
What is the InChIKey of ethyl 4-[(4-ethoxyphenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is SGTHMZPWNWGPDU-VULFUBBASA-N. The full InChI is InChI=1S/C25H23NO5/c1-4-29-17-12-10-16(11-13-17)26-14-20-22-21(25(28)30-5-2)15(3)31-24(22)19-9-7-6-8-18(19)23(20)27/h6-14,27H,4-5H2,1-3H3/b26-14+.
What are the key properties of ethyl 4-[(4-ethoxyphenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
ethyl 4-[(4-ethoxyphenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethoxyphenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 4299423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).