ethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate

C18H16N2O5 — CID 5394298

IUPACethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H16N2O5/c1-2-25-18(22)14-6-4-7-15(12-14)19-17(21)10-9-13-5-3-8-16(11-13)20(23)24/h3-12H,2H2,1H3,(H,19,21)/b10-9+
InChIKeyGSHUNNBOUJENFF-MDZDMXLPSA-N
MW340.34 g/mol
LogP3.42
Rot. Bonds6

About ethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate

ethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 5394298) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is ethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
PubChem CID5394298
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Nameethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H16N2O5/c1-2-25-18(22)14-6-4-7-15(12-14)19-17(21)10-9-13-5-3-8-16(11-13)20(23)24/h3-12H,2H2,1H3,(H,19,21)/b10-9+
InChIKeyGSHUNNBOUJENFF-MDZDMXLPSA-N
XLogP3.42
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate (CID 5394298) is ethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of ethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is GSHUNNBOUJENFF-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-2-25-18(22)14-6-4-7-15(12-14)19-17(21)10-9-13-5-3-8-16(11-13)20(23)24/h3-12H,2H2,1H3,(H,19,21)/b10-9+.
What are the key properties of ethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
ethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 340.34 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 5394298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).