(E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid

C17H21FO2 — CID 175798929

IUPAC(E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid
SMILESCCCCCC(=C\c1ccc(F)cc1)/C=C(\C)C(=O)O
InChIInChI=1S/C17H21FO2/c1-3-4-5-6-15(11-13(2)17(19)20)12-14-7-9-16(18)10-8-14/h7-12H,3-6H2,1-2H3,(H,19,20)/b13-11+,15-12+
InChIKeyPWYRCVZDLNAUEM-CEHLPYKYSA-N
MW276.35 g/mol
LogP4.82
Rot. Bonds7

About (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid

(E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid (PubChem CID 175798929) has the molecular formula C17H21FO2 and a molecular weight of 276.35 g/mol. Its IUPAC name is (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid.

Molecular Properties

Compound Name(E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid
PubChem CID175798929
Molecular FormulaC17H21FO2
Molecular Weight276.35 g/mol
Exact Mass276.15
IUPAC Name(E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid
SMILESCCCCCC(=C\c1ccc(F)cc1)/C=C(\C)C(=O)O
InChIInChI=1S/C17H21FO2/c1-3-4-5-6-15(11-13(2)17(19)20)12-14-7-9-16(18)10-8-14/h7-12H,3-6H2,1-2H3,(H,19,20)/b13-11+,15-12+
InChIKeyPWYRCVZDLNAUEM-CEHLPYKYSA-N
XLogP4.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(2E)-2-[(4-fluorophenyl)methylidene]heptanal
CID 135262924
ethyl (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methyldec-2-enoate
CID 142405635
(E,4E)-4-[(4-fluorophenyl)methylidene]non-2-enoic acid
CID 135262726
(E,6E)-6-[(4-fluorophenyl)methylidene]undec-4-en-3-one
CID 167589505
methyl 4-[(4-fluorophenyl)methylidene]non-2-enoate
CID 175798965
4-benzylidene-2-methylhex-2-enoic acid
CID 126650442
4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid
CID 159204345
(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435524
(E,4Z)-4-benzylidene-2-methyldec-2-en-1-ol
CID 135262709
ethyl (E,4E)-4-[(4-methanimidoylphenyl)methylidene]-2-methyldec-2-enoate
CID 167027361
N-[(Z)-[(2E)-2-benzylideneheptylidene]amino]-2-(4-fluorophenyl)acetamide
CID 7428997
1-fluoro-4-[(E)-1-phenyloct-1-en-2-yl]benzene
CID 44521359

Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid?
The IUPAC name of (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid (CID 175798929) is (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid.
What is the SMILES notation for (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid?
The canonical SMILES for (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid is CCCCCC(=C\c1ccc(F)cc1)/C=C(\C)C(=O)O.
What is the InChIKey of (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid?
The InChIKey is PWYRCVZDLNAUEM-CEHLPYKYSA-N. The full InChI is InChI=1S/C17H21FO2/c1-3-4-5-6-15(11-13(2)17(19)20)12-14-7-9-16(18)10-8-14/h7-12H,3-6H2,1-2H3,(H,19,20)/b13-11+,15-12+.
What are the key properties of (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid?
(E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid has a molecular weight of 276.35 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid is sourced from PubChem (CID 175798929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).