ethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate

C15H18FNO3 — CID 54247660

IUPACethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate
SMILESCCCC(=O)C(/C=N/c1ccccc1F)C(=O)OCC
InChIInChI=1S/C15H18FNO3/c1-3-7-14(18)11(15(19)20-4-2)10-17-13-9-6-5-8-12(13)16/h5-6,8-11H,3-4,7H2,1-2H3/b17-10+
InChIKeyQUKYZOMKRTUZAR-LICLKQGHSA-N
MW279.31 g/mol
LogP3.08
Rot. Bonds7

About ethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate

ethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate (PubChem CID 54247660) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate
PubChem CID54247660
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Nameethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate
SMILESCCCC(=O)C(/C=N/c1ccccc1F)C(=O)OCC
InChIInChI=1S/C15H18FNO3/c1-3-7-14(18)11(15(19)20-4-2)10-17-13-9-6-5-8-12(13)16/h5-6,8-11H,3-4,7H2,1-2H3/b17-10+
InChIKeyQUKYZOMKRTUZAR-LICLKQGHSA-N
XLogP3.08
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate?
The IUPAC name of ethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate (CID 54247660) is ethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate.
What is the SMILES notation for ethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate?
The canonical SMILES for ethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate is CCCC(=O)C(/C=N/c1ccccc1F)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate?
The InChIKey is QUKYZOMKRTUZAR-LICLKQGHSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-3-7-14(18)11(15(19)20-4-2)10-17-13-9-6-5-8-12(13)16/h5-6,8-11H,3-4,7H2,1-2H3/b17-10+.
What are the key properties of ethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate?
ethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate has a molecular weight of 279.31 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluorophenyl)iminomethyl]-3-oxohexanoate is sourced from PubChem (CID 54247660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).