[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C20H19FN2O7 — CID 35588083

IUPAC[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCCOc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19FN2O7/c1-2-29-15-7-8-16(17(11-15)23(27)28)22-19(25)12-30-20(26)10-9-18(24)13-3-5-14(21)6-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,22,25)
InChIKeyIUERHXYKLUQWOE-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.28
Rot. Bonds10

About [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 35588083) has the molecular formula C20H19FN2O7 and a molecular weight of 418.38 g/mol. Its IUPAC name is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID35588083
Molecular FormulaC20H19FN2O7
Molecular Weight418.38 g/mol
Exact Mass418.12
IUPAC Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCCOc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19FN2O7/c1-2-29-15-7-8-16(17(11-15)23(27)28)22-19(25)12-30-20(26)10-9-18(24)13-3-5-14(21)6-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,22,25)
InChIKeyIUERHXYKLUQWOE-UHFFFAOYSA-N
XLogP3.28
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.28
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 [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate 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

[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133057
[2-(4-fluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133158
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 4281873
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 4139520
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
CID 27985221
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791752
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750973

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 35588083) is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is CCOc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is IUERHXYKLUQWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O7/c1-2-29-15-7-8-16(17(11-15)23(27)28)22-19(25)12-30-20(26)10-9-18(24)13-3-5-14(21)6-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,22,25).
What are the key properties of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 418.38 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 35588083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).