ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate

C23H16FNO7 — CID 67354947

IUPACethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)oc2cc([N+](=O)[O-])c(O)cc12
InChIInChI=1S/C23H16FNO7/c1-2-30-23(27)21-17-11-19(26)18(25(28)29)12-20(17)32-22(21)13-3-7-15(8-4-13)31-16-9-5-14(24)6-10-16/h3-12,26H,2H2,1H3
InChIKeyZIJCZCXYVRUAIM-UHFFFAOYSA-N
MW437.38 g/mol
LogP5.82
Rot. Bonds6

About ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate

ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate (PubChem CID 67354947) has the molecular formula C23H16FNO7 and a molecular weight of 437.38 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
PubChem CID67354947
Molecular FormulaC23H16FNO7
Molecular Weight437.38 g/mol
Exact Mass437.09
IUPAC Nameethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)oc2cc([N+](=O)[O-])c(O)cc12
InChIInChI=1S/C23H16FNO7/c1-2-30-23(27)21-17-11-19(26)18(25(28)29)12-20(17)32-22(21)13-3-7-15(8-4-13)31-16-9-5-14(24)6-10-16/h3-12,26H,2H2,1H3
InChIKeyZIJCZCXYVRUAIM-UHFFFAOYSA-N
XLogP5.82
TPSA112.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.38
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
CID 161153046
ethyl 2-[4-(4-fluorophenoxy)phenyl]-6-nitro-5-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate
CID 87368018
azane;ethyl 6-amino-5-bromo-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate;ethyl 5-bromo-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylate;iron;hydrochloride
CID 159870842
ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 130468942
[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate
CID 58472776
ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-[(1R)-1-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyethyl]-6-methyl-1-benzofuran-3-carboxylate
CID 70800635
ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 68683187
ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
CID 88981485
ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate
CID 5378077
5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid
CID 141091885
3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid
CID 58472548
methyl 2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 68679956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate (CID 67354947) is ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)oc2cc([N+](=O)[O-])c(O)cc12.
What is the InChIKey of ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate?
The InChIKey is ZIJCZCXYVRUAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO7/c1-2-30-23(27)21-17-11-19(26)18(25(28)29)12-20(17)32-22(21)13-3-7-15(8-4-13)31-16-9-5-14(24)6-10-16/h3-12,26H,2H2,1H3.
What are the key properties of ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate?
ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate has a molecular weight of 437.38 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 67354947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).