ethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one

C26H36FNO — CID 143451902

IUPACethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one
SMILESCC.CC.CC/C=C(C(=C\N(C)c1ccc(F)cc1)/C(C)=O)\c1ccc(C)cc1
InChIInChI=1S/C22H24FNO.2C2H6/c1-5-6-21(18-9-7-16(2)8-10-18)22(17(3)25)15-24(4)20-13-11-19(23)12-14-20;2*1-2/h6-15H,5H2,1-4H3;2*1-2H3/b21-6+,22-15-;;
InChIKeyAVTDUGNPTCQMEI-VALQQOSHSA-N
MW397.58 g/mol
LogP7.59
Rot. Bonds6

About ethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one

ethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one (PubChem CID 143451902) has the molecular formula C26H36FNO and a molecular weight of 397.58 g/mol. Its IUPAC name is ethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one.

Molecular Properties

Compound Nameethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one
PubChem CID143451902
Molecular FormulaC26H36FNO
Molecular Weight397.58 g/mol
Exact Mass397.28
IUPAC Nameethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one
SMILESCC.CC.CC/C=C(C(=C\N(C)c1ccc(F)cc1)/C(C)=O)\c1ccc(C)cc1
InChIInChI=1S/C22H24FNO.2C2H6/c1-5-6-21(18-9-7-16(2)8-10-18)22(17(3)25)15-24(4)20-13-11-19(23)12-14-20;2*1-2/h6-15H,5H2,1-4H3;2*1-2H3/b21-6+,22-15-;;
InChIKeyAVTDUGNPTCQMEI-VALQQOSHSA-N
XLogP7.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one?
The IUPAC name of ethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one (CID 143451902) is ethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one.
What is the SMILES notation for ethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one?
The canonical SMILES for ethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one is CC.CC.CC/C=C(C(=C\N(C)c1ccc(F)cc1)/C(C)=O)\c1ccc(C)cc1.
What is the InChIKey of ethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one?
The InChIKey is AVTDUGNPTCQMEI-VALQQOSHSA-N. The full InChI is InChI=1S/C22H24FNO.2C2H6/c1-5-6-21(18-9-7-16(2)8-10-18)22(17(3)25)15-24(4)20-13-11-19(23)12-14-20;2*1-2/h6-15H,5H2,1-4H3;2*1-2H3/b21-6+,22-15-;;.
What are the key properties of ethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one?
ethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one has a molecular weight of 397.58 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E,3E)-3-[(4-fluoro-N-methylanilino)methylidene]-4-(4-methylphenyl)hept-4-en-2-one is sourced from PubChem (CID 143451902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).