ethyl 3,7-diphenyl-1-benzofuran-4-carboxylate

C23H18O3 — CID 122221972

IUPACethyl 3,7-diphenyl-1-benzofuran-4-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccccc2)c2occ(-c3ccccc3)c12
InChIInChI=1S/C23H18O3/c1-2-25-23(24)19-14-13-18(16-9-5-3-6-10-16)22-21(19)20(15-26-22)17-11-7-4-8-12-17/h3-15H,2H2,1H3
InChIKeyFUEQKCVNBMZAQU-UHFFFAOYSA-N
MW342.39 g/mol
LogP5.94
Rot. Bonds4

About ethyl 3,7-diphenyl-1-benzofuran-4-carboxylate

ethyl 3,7-diphenyl-1-benzofuran-4-carboxylate (PubChem CID 122221972) has the molecular formula C23H18O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is ethyl 3,7-diphenyl-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,7-diphenyl-1-benzofuran-4-carboxylate
PubChem CID122221972
Molecular FormulaC23H18O3
Molecular Weight342.39 g/mol
Exact Mass342.13
IUPAC Nameethyl 3,7-diphenyl-1-benzofuran-4-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccccc2)c2occ(-c3ccccc3)c12
InChIInChI=1S/C23H18O3/c1-2-25-23(24)19-14-13-18(16-9-5-3-6-10-16)22-21(19)20(15-26-22)17-11-7-4-8-12-17/h3-15H,2H2,1H3
InChIKeyFUEQKCVNBMZAQU-UHFFFAOYSA-N
XLogP5.94
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.39
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate
CID 122221967
diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate
CID 23089256
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 6-(furan-2-yl)-4-phenylpyridine-3-carboxylate
CID 50924647
ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate
CID 102226522
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185
ethyl 2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 54008795

Frequently Asked Questions

What is the IUPAC name of ethyl 3,7-diphenyl-1-benzofuran-4-carboxylate?
The IUPAC name of ethyl 3,7-diphenyl-1-benzofuran-4-carboxylate (CID 122221972) is ethyl 3,7-diphenyl-1-benzofuran-4-carboxylate.
What is the SMILES notation for ethyl 3,7-diphenyl-1-benzofuran-4-carboxylate?
The canonical SMILES for ethyl 3,7-diphenyl-1-benzofuran-4-carboxylate is CCOC(=O)c1ccc(-c2ccccc2)c2occ(-c3ccccc3)c12.
What is the InChIKey of ethyl 3,7-diphenyl-1-benzofuran-4-carboxylate?
The InChIKey is FUEQKCVNBMZAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O3/c1-2-25-23(24)19-14-13-18(16-9-5-3-6-10-16)22-21(19)20(15-26-22)17-11-7-4-8-12-17/h3-15H,2H2,1H3.
What are the key properties of ethyl 3,7-diphenyl-1-benzofuran-4-carboxylate?
ethyl 3,7-diphenyl-1-benzofuran-4-carboxylate has a molecular weight of 342.39 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7-diphenyl-1-benzofuran-4-carboxylate is sourced from PubChem (CID 122221972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).