(E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one

C12H12FNO2 — CID 135408293

IUPAC(E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1ccc(F)cc1)=C(\C)O
InChIInChI=1S/C12H12FNO2/c1-8(15)12(9(2)16)7-14-11-5-3-10(13)4-6-11/h3-7,15H,1-2H3/b12-8+,14-7+
InChIKeyGEGQUGSCJZSXKW-PPJIMLGUSA-N
MW221.23 g/mol
LogP2.95
Rot. Bonds3

About (E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one

(E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one (PubChem CID 135408293) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is (E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
PubChem CID135408293
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name(E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/c1ccc(F)cc1)=C(\C)O
InChIInChI=1S/C12H12FNO2/c1-8(15)12(9(2)16)7-14-11-5-3-10(13)4-6-11/h3-7,15H,1-2H3/b12-8+,14-7+
InChIKeyGEGQUGSCJZSXKW-PPJIMLGUSA-N
XLogP2.95
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one (CID 135408293) is (E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one is CC(=O)C(/C=N/c1ccc(F)cc1)=C(\C)O.
What is the InChIKey of (E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one?
The InChIKey is GEGQUGSCJZSXKW-PPJIMLGUSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-8(15)12(9(2)16)7-14-11-5-3-10(13)4-6-11/h3-7,15H,1-2H3/b12-8+,14-7+.
What are the key properties of (E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one?
(E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one has a molecular weight of 221.23 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4-fluorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135408293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).