methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate

C17H14N2O7 — CID 10133009

IUPACmethyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O7/c1-26-17(21)15(11-2-6-13(7-3-11)18(22)23)10-16(20)12-4-8-14(9-5-12)19(24)25/h2-9,15H,10H2,1H3
InChIKeyRDQMCQLNDJONPL-UHFFFAOYSA-N
MW358.31 g/mol
LogP3.03
Rot. Bonds7

About methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate

methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate (PubChem CID 10133009) has the molecular formula C17H14N2O7 and a molecular weight of 358.31 g/mol. Its IUPAC name is methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
PubChem CID10133009
Molecular FormulaC17H14N2O7
Molecular Weight358.31 g/mol
Exact Mass358.08
IUPAC Namemethyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O7/c1-26-17(21)15(11-2-6-13(7-3-11)18(22)23)10-16(20)12-4-8-14(9-5-12)19(24)25/h2-9,15H,10H2,1H3
InChIKeyRDQMCQLNDJONPL-UHFFFAOYSA-N
XLogP3.03
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.03
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

methyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate
CID 142081071
methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
CID 5108589
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 2828076
(3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 775030
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
propan-2-yl 2-(4-nitrophenyl)butanoate
CID 70365783
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate
CID 124826684

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate?
The IUPAC name of methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate (CID 10133009) is methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate?
The canonical SMILES for methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate is COC(=O)C(CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate?
The InChIKey is RDQMCQLNDJONPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7/c1-26-17(21)15(11-2-6-13(7-3-11)18(22)23)10-16(20)12-4-8-14(9-5-12)19(24)25/h2-9,15H,10H2,1H3.
What are the key properties of methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate?
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate has a molecular weight of 358.31 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate is sourced from PubChem (CID 10133009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).