2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal

C18H11F3O2 — CID 173166523

IUPAC2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal
SMILESO=CC(=Cc1ccccc1)C(=O)C(F)=C(F)c1ccccc1F
InChIInChI=1S/C18H11F3O2/c19-15-9-5-4-8-14(15)16(20)17(21)18(23)13(11-22)10-12-6-2-1-3-7-12/h1-11H
InChIKeyQUKZXDAHQDBQQU-UHFFFAOYSA-N
MW316.28 g/mol
LogP4.28
Rot. Bonds5

About 2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal

2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal (PubChem CID 173166523) has the molecular formula C18H11F3O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is 2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal.

Molecular Properties

Compound Name2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal
PubChem CID173166523
Molecular FormulaC18H11F3O2
Molecular Weight316.28 g/mol
Exact Mass316.07
IUPAC Name2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal
SMILESO=CC(=Cc1ccccc1)C(=O)C(F)=C(F)c1ccccc1F
InChIInChI=1S/C18H11F3O2/c19-15-9-5-4-8-14(15)16(20)17(21)18(23)13(11-22)10-12-6-2-1-3-7-12/h1-11H
InChIKeyQUKZXDAHQDBQQU-UHFFFAOYSA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal?
The IUPAC name of 2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal (CID 173166523) is 2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal.
What is the SMILES notation for 2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal?
The canonical SMILES for 2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal is O=CC(=Cc1ccccc1)C(=O)C(F)=C(F)c1ccccc1F.
What is the InChIKey of 2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal?
The InChIKey is QUKZXDAHQDBQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3O2/c19-15-9-5-4-8-14(15)16(20)17(21)18(23)13(11-22)10-12-6-2-1-3-7-12/h1-11H.
What are the key properties of 2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal?
2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal has a molecular weight of 316.28 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-4,5-difluoro-5-(2-fluorophenyl)-3-oxopent-4-enal is sourced from PubChem (CID 173166523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).