ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate

C20H17F2NO6 — CID 130468942

IUPACethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(OC(C)C)c(F)c12
InChIInChI=1S/C20H17F2NO6/c1-4-27-20(24)16-15-14(29-18(16)11-5-7-12(21)8-6-11)9-13(23(25)26)19(17(15)22)28-10(2)3/h5-10H,4H2,1-3H3
InChIKeyFUULWBKCTFWZOO-UHFFFAOYSA-N
MW405.35 g/mol
LogP5.25
Rot. Bonds6

About ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate

ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate (PubChem CID 130468942) has the molecular formula C20H17F2NO6 and a molecular weight of 405.35 g/mol. Its IUPAC name is ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate
PubChem CID130468942
Molecular FormulaC20H17F2NO6
Molecular Weight405.35 g/mol
Exact Mass405.10
IUPAC Nameethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(OC(C)C)c(F)c12
InChIInChI=1S/C20H17F2NO6/c1-4-27-20(24)16-15-14(29-18(16)11-5-7-12(21)8-6-11)9-13(23(25)26)19(17(15)22)28-10(2)3/h5-10H,4H2,1-3H3
InChIKeyFUULWBKCTFWZOO-UHFFFAOYSA-N
XLogP5.25
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.35
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
CID 67354947
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 6-carbamoyl-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 68683187
ethyl 2-[4-(4-fluorophenoxy)phenyl]-6-nitro-5-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate
CID 87368018
[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl] methanesulfonate
CID 58472776
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
CID 132514498
2-[2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-yl]-4,5-dihydro-1H-imidazole
CID 86691626
3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid
CID 58472548
5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid
CID 141091885
5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-6-nitro-1-benzofuran-3-carboxamide
CID 85470189

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate (CID 130468942) is ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(OC(C)C)c(F)c12.
What is the InChIKey of ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
The InChIKey is FUULWBKCTFWZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO6/c1-4-27-20(24)16-15-14(29-18(16)11-5-7-12(21)8-6-11)9-13(23(25)26)19(17(15)22)28-10(2)3/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate?
ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate has a molecular weight of 405.35 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-2-(4-fluorophenyl)-6-nitro-5-propan-2-yloxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 130468942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).