ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate

C34H24F2N2O12 — CID 161153046

IUPACethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(O)cc12.CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(O)c([N+](=O)[O-])c12
InChIInChI=1S/2C17H12FNO6/c1-2-24-17(21)15-11-7-13(20)12(19(22)23)8-14(11)25-16(15)9-3-5-10(18)6-4-9;1-2-24-17(21)14-13-12(8-7-11(20)15(13)19(22)23)25-16(14)9-3-5-10(18)6-4-9/h2*3-8,20H,2H2,1H3
InChIKeyUOXYSUYQMDPWCC-UHFFFAOYSA-N
MW690.56 g/mol
LogP8.06
Rot. Bonds8

About ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate

ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate (PubChem CID 161153046) has the molecular formula C34H24F2N2O12 and a molecular weight of 690.56 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
PubChem CID161153046
Molecular FormulaC34H24F2N2O12
Molecular Weight690.56 g/mol
Exact Mass690.13
IUPAC Nameethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(O)cc12.CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(O)c([N+](=O)[O-])c12
InChIInChI=1S/2C17H12FNO6/c1-2-24-17(21)15-11-7-13(20)12(19(22)23)8-14(11)25-16(15)9-3-5-10(18)6-4-9;1-2-24-17(21)14-13-12(8-7-11(20)15(13)19(22)23)25-16(14)9-3-5-10(18)6-4-9/h2*3-8,20H,2H2,1H3
InChIKeyUOXYSUYQMDPWCC-UHFFFAOYSA-N
XLogP8.06
TPSA205.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.56
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-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-(4-fluorophenoxy)phenyl]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
CID 67354947
ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 130468942
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 2-[4-(4-fluorophenoxy)phenyl]-6-nitro-5-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate
CID 87368018
ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
CID 88981485
[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate
CID 58472776
ethyl 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 68683187
ethyl 6-[[2-[ethyl(methyl)amino]acetyl]amino]-2-(4-fluorophenyl)-5-phenyl-1-benzofuran-3-carboxylate
CID 123364272
ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
CID 23267424
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate?
The IUPAC name of 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) is ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(O)cc12.CCOC(=O)c1c(-c2ccc(F)cc2)oc2ccc(O)c([N+](=O)[O-])c12.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate?
The InChIKey is UOXYSUYQMDPWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12FNO6/c1-2-24-17(21)15-11-7-13(20)12(19(22)23)8-14(11)25-16(15)9-3-5-10(18)6-4-9;1-2-24-17(21)14-13-12(8-7-11(20)15(13)19(22)23)25-16(14)9-3-5-10(18)6-4-9/h2*3-8,20H,2H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate?
ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate has a molecular weight of 690.56 g/mol, XLogP of 8.06, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-5-hydroxy-4-nitro-1-benzofuran-3-carboxylate;ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 161153046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).