diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate

C19H19NO6 — CID 59464037

IUPACdiethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19NO6/c1-3-25-18(21)17(19(22)26-4-2)15-7-5-13(6-8-15)14-9-11-16(12-10-14)20(23)24/h5-12,17H,3-4H2,1-2H3
InChIKeyNHYPBBRSWXFXOQ-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.47
Rot. Bonds7

About diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate

diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate (PubChem CID 59464037) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
PubChem CID59464037
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Namediethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19NO6/c1-3-25-18(21)17(19(22)26-4-2)15-7-5-13(6-8-15)14-9-11-16(12-10-14)20(23)24/h5-12,17H,3-4H2,1-2H3
InChIKeyNHYPBBRSWXFXOQ-UHFFFAOYSA-N
XLogP3.47
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 175560119
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate
CID 42656821
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate?
The IUPAC name of diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate (CID 59464037) is diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate?
The canonical SMILES for diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate?
The InChIKey is NHYPBBRSWXFXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-3-25-18(21)17(19(22)26-4-2)15-7-5-13(6-8-15)14-9-11-16(12-10-14)20(23)24/h5-12,17H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate?
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate has a molecular weight of 357.36 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate is sourced from PubChem (CID 59464037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).