3-benzyl-2-fluoro-4-phenylbut-2-enoic acid

C17H15FO2 — CID 79729262

IUPAC3-benzyl-2-fluoro-4-phenylbut-2-enoic acid
SMILESO=C(O)C(F)=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H15FO2/c18-16(17(19)20)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20)
InChIKeyMDJBSLCYXYXJAM-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.78
Rot. Bonds5

About 3-benzyl-2-fluoro-4-phenylbut-2-enoic acid

3-benzyl-2-fluoro-4-phenylbut-2-enoic acid (PubChem CID 79729262) has the molecular formula C17H15FO2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 3-benzyl-2-fluoro-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name3-benzyl-2-fluoro-4-phenylbut-2-enoic acid
PubChem CID79729262
Molecular FormulaC17H15FO2
Molecular Weight270.30 g/mol
Exact Mass270.11
IUPAC Name3-benzyl-2-fluoro-4-phenylbut-2-enoic acid
SMILESO=C(O)C(F)=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H15FO2/c18-16(17(19)20)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20)
InChIKeyMDJBSLCYXYXJAM-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-diphenyl(213C)propan-2-one
CID 100945080
CID 66648455
CID 66648455
2-phenylacetic acid;silver
CID 50912513
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;dihydrate
CID 168967514
tris(2-phenylacetic acid);rhodium
CID 11168112
(2,3-dibenzyl-4-phenylbut-2-enoyl)-λ2-stannane
CID 173133216
benzene;1-phenylpropan-2-one
CID 21430852
2-benzyl-3-phenylprop-1-ene-1,1-diamine
CID 23499817
formaldehyde;2-phenylacetic acid
CID 70638018
calcium;hydride;2-phenylacetic acid
CID 173132712
lithium 2-phenylacetate
CID 19205773

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-fluoro-4-phenylbut-2-enoic acid?
The IUPAC name of 3-benzyl-2-fluoro-4-phenylbut-2-enoic acid (CID 79729262) is 3-benzyl-2-fluoro-4-phenylbut-2-enoic acid.
What is the SMILES notation for 3-benzyl-2-fluoro-4-phenylbut-2-enoic acid?
The canonical SMILES for 3-benzyl-2-fluoro-4-phenylbut-2-enoic acid is O=C(O)C(F)=C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-fluoro-4-phenylbut-2-enoic acid?
The InChIKey is MDJBSLCYXYXJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO2/c18-16(17(19)20)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,20).
What are the key properties of 3-benzyl-2-fluoro-4-phenylbut-2-enoic acid?
3-benzyl-2-fluoro-4-phenylbut-2-enoic acid has a molecular weight of 270.30 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-fluoro-4-phenylbut-2-enoic acid is sourced from PubChem (CID 79729262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).