ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate

C24H20O3 — CID 122221967

IUPACethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccccc2)c2occ(-c3ccc(C)cc3)c12
InChIInChI=1S/C24H20O3/c1-3-26-24(25)20-14-13-19(17-7-5-4-6-8-17)23-22(20)21(15-27-23)18-11-9-16(2)10-12-18/h4-15H,3H2,1-2H3
InChIKeyGZPQQSSKXSYLFJ-UHFFFAOYSA-N
MW356.42 g/mol
LogP6.25
Rot. Bonds4

About ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate

ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate (PubChem CID 122221967) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate
PubChem CID122221967
Molecular FormulaC24H20O3
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Nameethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccccc2)c2occ(-c3ccc(C)cc3)c12
InChIInChI=1S/C24H20O3/c1-3-26-24(25)20-14-13-19(17-7-5-4-6-8-17)23-22(20)21(15-27-23)18-11-9-16(2)10-12-18/h4-15H,3H2,1-2H3
InChIKeyGZPQQSSKXSYLFJ-UHFFFAOYSA-N
XLogP6.25
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate (CID 122221967) is ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate is CCOC(=O)c1ccc(-c2ccccc2)c2occ(-c3ccc(C)cc3)c12.
What is the InChIKey of ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate?
The InChIKey is GZPQQSSKXSYLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3/c1-3-26-24(25)20-14-13-19(17-7-5-4-6-8-17)23-22(20)21(15-27-23)18-11-9-16(2)10-12-18/h4-15H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate?
ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate is sourced from PubChem (CID 122221967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).