[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate

C18H16F2N2O6 — CID 8667297

IUPAC[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C18H16F2N2O6/c1-10(18(24)21-12-4-5-13(19)15(9-12)22(25)26)28-17(23)8-11-3-6-16(27-2)14(20)7-11/h3-7,9-10H,8H2,1-2H3,(H,21,24)/t10-/m0/s1
InChIKeyGVMUGDHNNRHLEA-JTQLQIEISA-N
MW394.33 g/mol
LogP2.99
Rot. Bonds7

About [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate (PubChem CID 8667297) has the molecular formula C18H16F2N2O6 and a molecular weight of 394.33 g/mol. Its IUPAC name is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
PubChem CID8667297
Molecular FormulaC18H16F2N2O6
Molecular Weight394.33 g/mol
Exact Mass394.10
IUPAC Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C18H16F2N2O6/c1-10(18(24)21-12-4-5-13(19)15(9-12)22(25)26)28-17(23)8-11-3-6-16(27-2)14(20)7-11/h3-7,9-10H,8H2,1-2H3,(H,21,24)/t10-/m0/s1
InChIKeyGVMUGDHNNRHLEA-JTQLQIEISA-N
XLogP2.99
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
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'}

Analyze [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate 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

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667089
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667288
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667275
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667304
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667238
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(3-methoxy-4-methylphenyl)acetate
CID 55459669
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667100
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667574
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(4-sulfamoylphenyl)propanoate
CID 46812039
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911949
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738286

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate (CID 8667297) is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate is COc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1F.
What is the InChIKey of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is GVMUGDHNNRHLEA-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16F2N2O6/c1-10(18(24)21-12-4-5-13(19)15(9-12)22(25)26)28-17(23)8-11-3-6-16(27-2)14(20)7-11/h3-7,9-10H,8H2,1-2H3,(H,21,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 394.33 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 8667297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).