ethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate

C15H18FNO4 — CID 86257499

IUPACethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate
SMILES[H]/N=C(/CC(C(=O)OCC)C(=O)c1ccccc1F)OCC
InChIInChI=1S/C15H18FNO4/c1-3-20-13(17)9-11(15(19)21-4-2)14(18)10-7-5-6-8-12(10)16/h5-8,11,17H,3-4,9H2,1-2H3/b17-13-
InChIKeyXGMNIHTUGAAGQN-LGMDPLHJSA-N
MW295.31 g/mol
LogP2.59
Rot. Bonds7

About ethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate

ethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate (PubChem CID 86257499) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is ethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate.

Molecular Properties

Compound Nameethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate
PubChem CID86257499
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Nameethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate
SMILES[H]/N=C(/CC(C(=O)OCC)C(=O)c1ccccc1F)OCC
InChIInChI=1S/C15H18FNO4/c1-3-20-13(17)9-11(15(19)21-4-2)14(18)10-7-5-6-8-12(10)16/h5-8,11,17H,3-4,9H2,1-2H3/b17-13-
InChIKeyXGMNIHTUGAAGQN-LGMDPLHJSA-N
XLogP2.59
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate?
The IUPAC name of ethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate (CID 86257499) is ethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate.
What is the SMILES notation for ethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate?
The canonical SMILES for ethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate is [H]/N=C(/CC(C(=O)OCC)C(=O)c1ccccc1F)OCC.
What is the InChIKey of ethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate?
The InChIKey is XGMNIHTUGAAGQN-LGMDPLHJSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-3-20-13(17)9-11(15(19)21-4-2)14(18)10-7-5-6-8-12(10)16/h5-8,11,17H,3-4,9H2,1-2H3/b17-13-.
What are the key properties of ethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate?
ethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate has a molecular weight of 295.31 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-2-(2-fluorobenzoyl)-4-iminobutanoate is sourced from PubChem (CID 86257499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).