ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate

C17H15NO4 — CID 619973

IUPACethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
SMILESCCOC(=O)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15NO4/c1-2-22-17(19)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(20)21/h3-12H,2H2,1H3
InChIKeyOXINQPOXDIWUQY-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.94
Rot. Bonds5

About ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate

ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate (PubChem CID 619973) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
PubChem CID619973
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Nameethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
SMILESCCOC(=O)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15NO4/c1-2-22-17(19)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(20)21/h3-12H,2H2,1H3
InChIKeyOXINQPOXDIWUQY-UHFFFAOYSA-N
XLogP3.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 7598221
ethyl 4-(4-nitro-N-nitrosoanilino)benzoate
CID 11427037
methyl 4-[2-(4-aminophenyl)ethyl]benzoate;methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 158867774
O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate
CID 6450716
diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
CID 59920502
2-oxobutyl 4-nitrobenzoate
CID 121296257
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate?
The IUPAC name of ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate (CID 619973) is ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate?
The canonical SMILES for ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate is CCOC(=O)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate?
The InChIKey is OXINQPOXDIWUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-2-22-17(19)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(20)21/h3-12H,2H2,1H3.
What are the key properties of ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate?
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate has a molecular weight of 297.31 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate is sourced from PubChem (CID 619973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).