ethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione

C17H23FO2 — CID 145449953

IUPACethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione
SMILESC=C(/C=C\CC)C(=O)C(=O)c1ccccc1.CC.CF
InChIInChI=1S/C14H14O2.C2H6.CH3F/c1-3-4-8-11(2)13(15)14(16)12-9-6-5-7-10-12;2*1-2/h4-10H,2-3H2,1H3;1-2H3;1H3/b8-4-;;
InChIKeyWMXJISNWWRAGQL-QSELPZCXSA-N
MW278.37 g/mol
LogP4.57
Rot. Bonds5

About ethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione

ethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione (PubChem CID 145449953) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is ethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione.

Molecular Properties

Compound Nameethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione
PubChem CID145449953
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Nameethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione
SMILESC=C(/C=C\CC)C(=O)C(=O)c1ccccc1.CC.CF
InChIInChI=1S/C14H14O2.C2H6.CH3F/c1-3-4-8-11(2)13(15)14(16)12-9-6-5-7-10-12;2*1-2/h4-10H,2-3H2,1H3;1-2H3;1H3/b8-4-;;
InChIKeyWMXJISNWWRAGQL-QSELPZCXSA-N
XLogP4.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-phenylpent-2-en-1-one
CID 91998885
2-methylidene-1-phenylbutan-1-one
CID 11788458
2-hydroxy-1-phenylpent-2-en-1-one
CID 154192343
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(E)-1,2-diphenylpent-2-en-1-one
CID 14568344
2-methyl-1-phenylpent-2-en-1-one
CID 130638834
(3Z)-N-[1-(2-ethylphenyl)ethenyl]hexa-1,3-dien-2-amine
CID 134182642
(E)-1-(2-fluorophenyl)pent-2-en-1-one
CID 103942635
(E)-1-(4-fluorophenyl)pent-2-en-1-one
CID 19551234
(E)-1,1-diphenylhex-3-en-2-one
CID 67801120
hex-3-en-2-one;styrene
CID 159171709
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620

Frequently Asked Questions

What is the IUPAC name of ethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione?
The IUPAC name of ethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione (CID 145449953) is ethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione.
What is the SMILES notation for ethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione?
The canonical SMILES for ethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione is C=C(/C=C\CC)C(=O)C(=O)c1ccccc1.CC.CF.
What is the InChIKey of ethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione?
The InChIKey is WMXJISNWWRAGQL-QSELPZCXSA-N. The full InChI is InChI=1S/C14H14O2.C2H6.CH3F/c1-3-4-8-11(2)13(15)14(16)12-9-6-5-7-10-12;2*1-2/h4-10H,2-3H2,1H3;1-2H3;1H3/b8-4-;;.
What are the key properties of ethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione?
ethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione has a molecular weight of 278.37 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;fluoromethane;(Z)-3-methylidene-1-phenylhept-4-ene-1,2-dione is sourced from PubChem (CID 145449953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).