ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate

C17H15NO4 — CID 54552089

IUPACethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
SMILESCCOC(=O)C(=Cc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H15NO4/c1-2-22-17(19)15(13-8-4-3-5-9-13)12-14-10-6-7-11-16(14)18(20)21/h3-12H,2H2,1H3
InChIKeyZKPGNDZMGAWMJK-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.70
Rot. Bonds5

About ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate

ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate (PubChem CID 54552089) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
PubChem CID54552089
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Nameethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
SMILESCCOC(=O)C(=Cc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H15NO4/c1-2-22-17(19)15(13-8-4-3-5-9-13)12-14-10-6-7-11-16(14)18(20)21/h3-12H,2H2,1H3
InChIKeyZKPGNDZMGAWMJK-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
ethyl (Z)-2-fluoro-3-(2-nitrophenyl)prop-2-enoate
CID 121222967
ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate
CID 117059633
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
(Z)-2-[3-[(Z)-1-carboxy-2-(2-nitrophenyl)ethenyl]phenyl]-3-(2-nitrophenyl)prop-2-enoic acid
CID 95564604
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 3469700
methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate
CID 10542304
2-[(2-nitrophenyl)methylidene]-3-oxopentanoic acid
CID 57160343
ethyl 2-phenylpent-2-enoate
CID 148550128
[(Z)-2-nitro-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 6443322

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate?
The IUPAC name of ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate (CID 54552089) is ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate?
The canonical SMILES for ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate is CCOC(=O)C(=Cc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate?
The InChIKey is ZKPGNDZMGAWMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-2-22-17(19)15(13-8-4-3-5-9-13)12-14-10-6-7-11-16(14)18(20)21/h3-12H,2H2,1H3.
What are the key properties of ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate?
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate has a molecular weight of 297.31 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 54552089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).