(E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid

C20H18F2O2 — CID 18954766

IUPAC(E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid
SMILESCC(C)C(/C=C/C(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H18F2O2/c1-13(2)18(11-12-19(23)24)20(14-3-7-16(21)8-4-14)15-5-9-17(22)10-6-15/h3-13H,1-2H3,(H,23,24)/b12-11+
InChIKeySNRYVVPJYQTEIA-VAWYXSNFSA-N
MW328.36 g/mol
LogP5.06
Rot. Bonds5

About (E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid

(E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid (PubChem CID 18954766) has the molecular formula C20H18F2O2 and a molecular weight of 328.36 g/mol. Its IUPAC name is (E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid
PubChem CID18954766
Molecular FormulaC20H18F2O2
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name(E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid
SMILESCC(C)C(/C=C/C(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H18F2O2/c1-13(2)18(11-12-19(23)24)20(14-3-7-16(21)8-4-14)15-5-9-17(22)10-6-15/h3-13H,1-2H3,(H,23,24)/b12-11+
InChIKeySNRYVVPJYQTEIA-VAWYXSNFSA-N
XLogP5.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.36
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(E)-but-2-enedioic acid;4-fluorobenzamide
CID 69010186
(E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid
CID 103244297
1-(4-fluorophenyl)-2-methylpropan-1-one;sulfur dioxide
CID 158795498
(E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one
CID 14300275
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
methyl 2-[(4S,6R)-6-[(E)-3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 15265819
(2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid
CID 121224628
(E)-3-(4-fluoroanilino)prop-2-enoic acid
CID 103234514
1-(4-fluorophenyl)-2-methylbut-3-en-1-one
CID 10954084
(Z)-but-2-enedioic acid;2-methylpropanoic acid
CID 175222424
1-fluoro-4-[2-(4-fluorophenyl)-1,2-diphenylethenyl]benzene
CID 71376552

Frequently Asked Questions

What is the IUPAC name of (E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid?
The IUPAC name of (E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid (CID 18954766) is (E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid.
What is the SMILES notation for (E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid?
The canonical SMILES for (E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid is CC(C)C(/C=C/C(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid?
The InChIKey is SNRYVVPJYQTEIA-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H18F2O2/c1-13(2)18(11-12-19(23)24)20(14-3-7-16(21)8-4-14)15-5-9-17(22)10-6-15/h3-13H,1-2H3,(H,23,24)/b12-11+.
What are the key properties of (E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid?
(E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid has a molecular weight of 328.36 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[bis(4-fluorophenyl)methylidene]-5-methylhex-2-enoic acid is sourced from PubChem (CID 18954766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).