diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate

C18H25NO6 — CID 10498116

IUPACdiethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate
SMILESCCCC(CCc1ccc([N+](=O)[O-])cc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H25NO6/c1-4-12-18(16(20)24-5-2,17(21)25-6-3)13-11-14-7-9-15(10-8-14)19(22)23/h7-10H,4-6,11-13H2,1-3H3
InChIKeyGBLHZRHWULUJRT-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.44
Rot. Bonds10

About diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate

diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate (PubChem CID 10498116) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate
PubChem CID10498116
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Namediethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate
SMILESCCCC(CCc1ccc([N+](=O)[O-])cc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H25NO6/c1-4-12-18(16(20)24-5-2,17(21)25-6-3)13-11-14-7-9-15(10-8-14)19(22)23/h7-10H,4-6,11-13H2,1-3H3
InChIKeyGBLHZRHWULUJRT-UHFFFAOYSA-N
XLogP3.44
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.44
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

2,2-diethyl-4-(4-nitrophenyl)butanamide
CID 174414905
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethane;1-nitro-4-propylbenzene
CID 123575523
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
CID 10812754
ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate
CID 79037084
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate
CID 70551045
ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 118047998
2-amino-2-methyl-N-[2-(4-nitrophenyl)ethyl]pentanamide;hydrochloride
CID 119745886
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate?
The IUPAC name of diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate (CID 10498116) is diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate.
What is the SMILES notation for diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate?
The canonical SMILES for diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate is CCCC(CCc1ccc([N+](=O)[O-])cc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate?
The InChIKey is GBLHZRHWULUJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-4-12-18(16(20)24-5-2,17(21)25-6-3)13-11-14-7-9-15(10-8-14)19(22)23/h7-10H,4-6,11-13H2,1-3H3.
What are the key properties of diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate?
diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate has a molecular weight of 351.40 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate is sourced from PubChem (CID 10498116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).