ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate

C19H18N2O7 — CID 54208545

IUPACethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
SMILESCCOC(=O)C(C(C(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1)[N+](=O)[O-]
InChIInChI=1S/C19H18N2O7/c1-2-28-19(23)18(21(26)27)17(14-9-6-10-15(12-14)20(24)25)16(22)11-13-7-4-3-5-8-13/h3-10,12,17-18H,2,11H2,1H3
InChIKeyPUGVRWYNYWDRLY-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.70
Rot. Bonds9

About ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate

ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate (PubChem CID 54208545) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
PubChem CID54208545
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Nameethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
SMILESCCOC(=O)C(C(C(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1)[N+](=O)[O-]
InChIInChI=1S/C19H18N2O7/c1-2-28-19(23)18(21(26)27)17(14-9-6-10-15(12-14)20(24)25)16(22)11-13-7-4-3-5-8-13/h3-10,12,17-18H,2,11H2,1H3
InChIKeyPUGVRWYNYWDRLY-UHFFFAOYSA-N
XLogP2.70
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.70
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

benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
benzyl 3-acetyl-4-(3-nitrophenyl)-5-oxoheptanoate
CID 152631283
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 5-amino-5-(3-nitrophenyl)pentanoate
CID 82367096
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate
CID 139350284
ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate
CID 132543955
(2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 6938834
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate?
The IUPAC name of ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate (CID 54208545) is ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate.
What is the SMILES notation for ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate?
The canonical SMILES for ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate is CCOC(=O)C(C(C(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1)[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate?
The InChIKey is PUGVRWYNYWDRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-2-28-19(23)18(21(26)27)17(14-9-6-10-15(12-14)20(24)25)16(22)11-13-7-4-3-5-8-13/h3-10,12,17-18H,2,11H2,1H3.
What are the key properties of ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate?
ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate has a molecular weight of 386.36 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate is sourced from PubChem (CID 54208545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).