ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate

C24H17F3O4 — CID 2715995

IUPACethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2c(-c3cccc(C(F)(F)F)c3)cc(O)cc12
InChIInChI=1S/C24H17F3O4/c1-2-30-23(29)20-19-13-17(28)12-18(15-9-6-10-16(11-15)24(25,26)27)22(19)31-21(20)14-7-4-3-5-8-14/h3-13,28H,2H2,1H3
InChIKeyLZMANJHZNKDTDR-UHFFFAOYSA-N
MW426.39 g/mol
LogP6.67
Rot. Bonds4

About ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate

ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate (PubChem CID 2715995) has the molecular formula C24H17F3O4 and a molecular weight of 426.39 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate
PubChem CID2715995
Molecular FormulaC24H17F3O4
Molecular Weight426.39 g/mol
Exact Mass426.11
IUPAC Nameethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2c(-c3cccc(C(F)(F)F)c3)cc(O)cc12
InChIInChI=1S/C24H17F3O4/c1-2-30-23(29)20-19-13-17(28)12-18(15-9-6-10-16(11-15)24(25,26)27)22(19)31-21(20)14-7-4-3-5-8-14/h3-13,28H,2H2,1H3
InChIKeyLZMANJHZNKDTDR-UHFFFAOYSA-N
XLogP6.67
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate (CID 2715995) is ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2c(-c3cccc(C(F)(F)F)c3)cc(O)cc12.
What is the InChIKey of ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate?
The InChIKey is LZMANJHZNKDTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3O4/c1-2-30-23(29)20-19-13-17(28)12-18(15-9-6-10-16(11-15)24(25,26)27)22(19)31-21(20)14-7-4-3-5-8-14/h3-13,28H,2H2,1H3.
What are the key properties of ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate?
ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate has a molecular weight of 426.39 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2715995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).