ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate

C19H17FN2O7 — CID 124826684

IUPACethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate
SMILESCCOC(=O)[C@@H]([C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C19H17FN2O7/c1-2-29-19(24)18(22(27)28)16(12-3-7-14(20)8-4-12)11-17(23)13-5-9-15(10-6-13)21(25)26/h3-10,16,18H,2,11H2,1H3/t16-,18-/m1/s1
InChIKeyRWUFAFRFQORUPR-SJLPKXTDSA-N
MW404.35 g/mol
LogP3.30
Rot. Bonds9

About ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate

ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate (PubChem CID 124826684) has the molecular formula C19H17FN2O7 and a molecular weight of 404.35 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate
PubChem CID124826684
Molecular FormulaC19H17FN2O7
Molecular Weight404.35 g/mol
Exact Mass404.10
IUPAC Nameethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate
SMILESCCOC(=O)[C@@H]([C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C19H17FN2O7/c1-2-29-19(24)18(22(27)28)16(12-3-7-14(20)8-4-12)11-17(23)13-5-9-15(10-6-13)21(25)26/h3-10,16,18H,2,11H2,1H3/t16-,18-/m1/s1
InChIKeyRWUFAFRFQORUPR-SJLPKXTDSA-N
XLogP3.30
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
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'}

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Related Compounds

diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 101413948
ethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate
CID 145261044
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
1-O-ethyl 7-O-methyl (E)-5-(4-fluorophenyl)-6-(4-nitrophenyl)hept-2-enedioate
CID 90480011
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate?
The IUPAC name of ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate (CID 124826684) is ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate?
The canonical SMILES for ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate is CCOC(=O)[C@@H]([C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)[N+](=O)[O-].
What is the InChIKey of ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate?
The InChIKey is RWUFAFRFQORUPR-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H17FN2O7/c1-2-29-19(24)18(22(27)28)16(12-3-7-14(20)8-4-12)11-17(23)13-5-9-15(10-6-13)21(25)26/h3-10,16,18H,2,11H2,1H3/t16-,18-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate?
ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate has a molecular weight of 404.35 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate is sourced from PubChem (CID 124826684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).