ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one

C14H21FO2 — CID 142406903

IUPACethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one
SMILESCC.CC.CC(=O)/C=C/c1c(O)cccc1F
InChIInChI=1S/C10H9FO2.2C2H6/c1-7(12)5-6-8-9(11)3-2-4-10(8)13;2*1-2/h2-6,13H,1H3;2*1-2H3/b6-5+;;
InChIKeyFTEJZXGIUGBFRM-TXOOBNKBSA-N
MW240.32 g/mol
LogP4.19
Rot. Bonds2

About ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one

ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one (PubChem CID 142406903) has the molecular formula C14H21FO2 and a molecular weight of 240.32 g/mol. Its IUPAC name is ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Nameethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one
PubChem CID142406903
Molecular FormulaC14H21FO2
Molecular Weight240.32 g/mol
Exact Mass240.15
IUPAC Nameethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one
SMILESCC.CC.CC(=O)/C=C/c1c(O)cccc1F
InChIInChI=1S/C10H9FO2.2C2H6/c1-7(12)5-6-8-9(11)3-2-4-10(8)13;2*1-2/h2-6,13H,1H3;2*1-2H3/b6-5+;;
InChIKeyFTEJZXGIUGBFRM-TXOOBNKBSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one?
The IUPAC name of ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one (CID 142406903) is ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one.
What is the SMILES notation for ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one?
The canonical SMILES for ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one is CC.CC.CC(=O)/C=C/c1c(O)cccc1F.
What is the InChIKey of ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one?
The InChIKey is FTEJZXGIUGBFRM-TXOOBNKBSA-N. The full InChI is InChI=1S/C10H9FO2.2C2H6/c1-7(12)5-6-8-9(11)3-2-4-10(8)13;2*1-2/h2-6,13H,1H3;2*1-2H3/b6-5+;;.
What are the key properties of ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one?
ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one has a molecular weight of 240.32 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one is sourced from PubChem (CID 142406903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).