[2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C18H15FN2O5 — CID 2603756

IUPAC[2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCc1c(NC(=O)COC(=O)/C=C/c2ccccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H15FN2O5/c1-12-15(7-4-8-16(12)21(24)25)20-17(22)11-26-18(23)10-9-13-5-2-3-6-14(13)19/h2-10H,11H2,1H3,(H,20,22)/b10-9+
InChIKeyWINYMWFYABTKCP-MDZDMXLPSA-N
MW358.33 g/mol
LogP3.24
Rot. Bonds6

About [2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 2603756) has the molecular formula C18H15FN2O5 and a molecular weight of 358.33 g/mol. Its IUPAC name is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID2603756
Molecular FormulaC18H15FN2O5
Molecular Weight358.33 g/mol
Exact Mass358.10
IUPAC Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCc1c(NC(=O)COC(=O)/C=C/c2ccccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H15FN2O5/c1-12-15(7-4-8-16(12)21(24)25)20-17(22)11-26-18(23)10-9-13-5-2-3-6-14(13)19/h2-10H,11H2,1H3,(H,20,22)/b10-9+
InChIKeyWINYMWFYABTKCP-MDZDMXLPSA-N
XLogP3.24
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 53.24
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 [2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 2603756) is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is Cc1c(NC(=O)COC(=O)/C=C/c2ccccc2F)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is WINYMWFYABTKCP-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H15FN2O5/c1-12-15(7-4-8-16(12)21(24)25)20-17(22)11-26-18(23)10-9-13-5-2-3-6-14(13)19/h2-10H,11H2,1H3,(H,20,22)/b10-9+.
What are the key properties of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 358.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2603756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).