[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate

C19H19FN2O6 — CID 8911949

IUPAC[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H19FN2O6/c1-11-6-12(2)8-15(7-11)27-10-18(23)28-13(3)19(24)21-14-4-5-16(20)17(9-14)22(25)26/h4-9,13H,10H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyPRMKCYHDADWPGB-ZDUSSCGKSA-N
MW390.37 g/mol
LogP3.30
Rot. Bonds7

About [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 8911949) has the molecular formula C19H19FN2O6 and a molecular weight of 390.37 g/mol. Its IUPAC name is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID8911949
Molecular FormulaC19H19FN2O6
Molecular Weight390.37 g/mol
Exact Mass390.12
IUPAC Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H19FN2O6/c1-11-6-12(2)8-15(7-11)27-10-18(23)28-13(3)19(24)21-14-4-5-16(20)17(9-14)22(25)26/h4-9,13H,10H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyPRMKCYHDADWPGB-ZDUSSCGKSA-N
XLogP3.30
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.30
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'}

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Related Compounds

[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326554
2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 3381118
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7853653
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275899
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8000726
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363919
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7709793
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535184
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667297
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211789
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7709720

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate (CID 8911949) is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is PRMKCYHDADWPGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19FN2O6/c1-11-6-12(2)8-15(7-11)27-10-18(23)28-13(3)19(24)21-14-4-5-16(20)17(9-14)22(25)26/h4-9,13H,10H2,1-3H3,(H,21,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 390.37 g/mol, XLogP of 3.30, 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-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 8911949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).