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

C23H18FNO4 — CID 1192753

IUPACethyl 4-[(3-fluorophenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(/C=N/c1cccc(F)c1)c(O)c1ccccc12
InChIInChI=1S/C23H18FNO4/c1-3-28-23(27)19-13(2)29-22-17-10-5-4-9-16(17)21(26)18(20(19)22)12-25-15-8-6-7-14(24)11-15/h4-12,26H,3H2,1-2H3/b25-12+
InChIKeyVDGQWURLSGBGEX-BRJLIKDPSA-N
MW391.40 g/mol
LogP5.67
Rot. Bonds4

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

ethyl 4-[(3-fluorophenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (PubChem CID 1192753) has the molecular formula C23H18FNO4 and a molecular weight of 391.40 g/mol. Its IUPAC name is ethyl 4-[(3-fluorophenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-fluorophenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
PubChem CID1192753
Molecular FormulaC23H18FNO4
Molecular Weight391.40 g/mol
Exact Mass391.12
IUPAC Nameethyl 4-[(3-fluorophenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(/C=N/c1cccc(F)c1)c(O)c1ccccc12
InChIInChI=1S/C23H18FNO4/c1-3-28-23(27)19-13(2)29-22-17-10-5-4-9-16(17)21(26)18(20(19)22)12-25-15-8-6-7-14(24)11-15/h4-12,26H,3H2,1-2H3/b25-12+
InChIKeyVDGQWURLSGBGEX-BRJLIKDPSA-N
XLogP5.67
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.40
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-fluorophenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-[(3-fluorophenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (CID 1192753) is ethyl 4-[(3-fluorophenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3-fluorophenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-[(3-fluorophenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(/C=N/c1cccc(F)c1)c(O)c1ccccc12.
What is the InChIKey of ethyl 4-[(3-fluorophenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is VDGQWURLSGBGEX-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H18FNO4/c1-3-28-23(27)19-13(2)29-22-17-10-5-4-9-16(17)21(26)18(20(19)22)12-25-15-8-6-7-14(24)11-15/h4-12,26H,3H2,1-2H3/b25-12+.
What are the key properties of ethyl 4-[(3-fluorophenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
ethyl 4-[(3-fluorophenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate has a molecular weight of 391.40 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-fluorophenyl)iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 1192753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).