ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate

C20H18N2O8 — CID 72742113

IUPACethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(C=Cc2ccc(C(=O)OCC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O8/c1-3-29-19(23)15-9-7-13(17(11-15)21(25)26)5-6-14-8-10-16(20(24)30-4-2)12-18(14)22(27)28/h5-12H,3-4H2,1-2H3
InChIKeyRVKKRQODLNBNLS-UHFFFAOYSA-N
MW414.37 g/mol
LogP4.03
Rot. Bonds8

About ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate

ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate (PubChem CID 72742113) has the molecular formula C20H18N2O8 and a molecular weight of 414.37 g/mol. Its IUPAC name is ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
PubChem CID72742113
Molecular FormulaC20H18N2O8
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Nameethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(C=Cc2ccc(C(=O)OCC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O8/c1-3-29-19(23)15-9-7-13(17(11-15)21(25)26)5-6-14-8-10-16(20(24)30-4-2)12-18(14)22(27)28/h5-12H,3-4H2,1-2H3
InChIKeyRVKKRQODLNBNLS-UHFFFAOYSA-N
XLogP4.03
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate 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

ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 169484305
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169456086
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
CID 134642538
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
3-(4-ethoxycarbonyl-2-nitrophenyl)-2,3-dihydroxypropanoic acid
CID 170824961

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate?
The IUPAC name of ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate (CID 72742113) is ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate?
The canonical SMILES for ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate is CCOC(=O)c1ccc(C=Cc2ccc(C(=O)OCC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate?
The InChIKey is RVKKRQODLNBNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O8/c1-3-29-19(23)15-9-7-13(17(11-15)21(25)26)5-6-14-8-10-16(20(24)30-4-2)12-18(14)22(27)28/h5-12H,3-4H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate?
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate has a molecular weight of 414.37 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate is sourced from PubChem (CID 72742113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).