bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol

C35H45N3O13 — CID 161288972

IUPACbis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
SMILESCCOC(=O)C(C)(C)c1ccc([N+](=O)[O-])cc1.CCOC(=O)C(C)(C)c1ccc([N+](=O)[O-])cc1.CCOC(=O)Cc1ccc([N+](=O)[O-])cc1.CO
InChIInChI=1S/2C12H15NO4.C10H11NO4.CH4O/c2*1-4-17-11(14)12(2,3)9-5-7-10(8-6-9)13(15)16;1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14;1-2/h2*5-8H,4H2,1-3H3;3-6H,2,7H2,1H3;2H,1H3
InChIKeyVGCAVTGFWWKBDD-UHFFFAOYSA-N
MW715.75 g/mol
LogP6.18
Rot. Bonds12

About bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol

bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol (PubChem CID 161288972) has the molecular formula C35H45N3O13 and a molecular weight of 715.75 g/mol. Its IUPAC name is bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol.

Molecular Properties

Compound Namebis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
PubChem CID161288972
Molecular FormulaC35H45N3O13
Molecular Weight715.75 g/mol
Exact Mass715.30
IUPAC Namebis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
SMILESCCOC(=O)C(C)(C)c1ccc([N+](=O)[O-])cc1.CCOC(=O)C(C)(C)c1ccc([N+](=O)[O-])cc1.CCOC(=O)Cc1ccc([N+](=O)[O-])cc1.CO
InChIInChI=1S/2C12H15NO4.C10H11NO4.CH4O/c2*1-4-17-11(14)12(2,3)9-5-7-10(8-6-9)13(15)16;1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14;1-2/h2*5-8H,4H2,1-3H3;3-6H,2,7H2,1H3;2H,1H3
InChIKeyVGCAVTGFWWKBDD-UHFFFAOYSA-N
XLogP6.18
TPSA228.55 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.75
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
CID 70583800
diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate
CID 10498038
ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butanoate
CID 10761490
(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate
CID 21489968
diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate
CID 10498116
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
ethyl 2-(4-iodophenyl)-2-methylpropanoate
CID 18801050
ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate
CID 70984981
ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate
CID 87118214

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol?
The IUPAC name of bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol (CID 161288972) is bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol.
What is the SMILES notation for bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol?
The canonical SMILES for bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol is CCOC(=O)C(C)(C)c1ccc([N+](=O)[O-])cc1.CCOC(=O)C(C)(C)c1ccc([N+](=O)[O-])cc1.CCOC(=O)Cc1ccc([N+](=O)[O-])cc1.CO.
What is the InChIKey of bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol?
The InChIKey is VGCAVTGFWWKBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15NO4.C10H11NO4.CH4O/c2*1-4-17-11(14)12(2,3)9-5-7-10(8-6-9)13(15)16;1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14;1-2/h2*5-8H,4H2,1-3H3;3-6H,2,7H2,1H3;2H,1H3.
What are the key properties of bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol?
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol has a molecular weight of 715.75 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol is sourced from PubChem (CID 161288972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).