ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate

C20H27FO2 — CID 142405635

IUPACethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate
SMILESCCCCCCC(=C\c1ccc(F)cc1)/C=C(\C)C(=O)OCC
InChIInChI=1S/C20H27FO2/c1-4-6-7-8-9-18(14-16(3)20(22)23-5-2)15-17-10-12-19(21)13-11-17/h10-15H,4-9H2,1-3H3/b16-14+,18-15+
InChIKeyRLKRWASORBIUQX-FLNGBNSUSA-N
MW318.43 g/mol
LogP5.69
Rot. Bonds9

About ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate

ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate (PubChem CID 142405635) has the molecular formula C20H27FO2 and a molecular weight of 318.43 g/mol. Its IUPAC name is ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate.

Molecular Properties

Compound Nameethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate
PubChem CID142405635
Molecular FormulaC20H27FO2
Molecular Weight318.43 g/mol
Exact Mass318.20
IUPAC Nameethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate
SMILESCCCCCCC(=C\c1ccc(F)cc1)/C=C(\C)C(=O)OCC
InChIInChI=1S/C20H27FO2/c1-4-6-7-8-9-18(14-16(3)20(22)23-5-2)15-17-10-12-19(21)13-11-17/h10-15H,4-9H2,1-3H3/b16-14+,18-15+
InChIKeyRLKRWASORBIUQX-FLNGBNSUSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.43
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate
CID 167027361
(E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid
CID 175798929
(2E)-2-[(4-fluorophenyl)methylidene]heptanal
CID 135262924
ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate
CID 73413130
(E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid
CID 135262726
methyl 4-[(4-fluorophenyl)methylidene]non-2-enoate
CID 175798965
(E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one
CID 167589505
ethyl 2-benzylidenedecanoate
CID 70212022
ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate
CID 88774031
ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate
CID 11481404
hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
CID 141184903
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate?
The IUPAC name of ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate (CID 142405635) is ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate.
What is the SMILES notation for ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate?
The canonical SMILES for ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate is CCCCCCC(=C\c1ccc(F)cc1)/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate?
The InChIKey is RLKRWASORBIUQX-FLNGBNSUSA-N. The full InChI is InChI=1S/C20H27FO2/c1-4-6-7-8-9-18(14-16(3)20(22)23-5-2)15-17-10-12-19(21)13-11-17/h10-15H,4-9H2,1-3H3/b16-14+,18-15+.
What are the key properties of ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate?
ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate has a molecular weight of 318.43 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate is sourced from PubChem (CID 142405635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).