4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde

C23H19FO — CID 85433992

IUPAC4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde
SMILESCCC(=C(c1ccc(F)cc1)c1ccc(C=O)cc1)c1ccccc1
InChIInChI=1S/C23H19FO/c1-2-22(18-6-4-3-5-7-18)23(20-12-14-21(24)15-13-20)19-10-8-17(16-25)9-11-19/h3-16H,2H2,1H3
InChIKeyWBJBSUCHXGTCBU-UHFFFAOYSA-N
MW330.40 g/mol
LogP6.01
Rot. Bonds5

About 4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde

4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde (PubChem CID 85433992) has the molecular formula C23H19FO and a molecular weight of 330.40 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde
PubChem CID85433992
Molecular FormulaC23H19FO
Molecular Weight330.40 g/mol
Exact Mass330.14
IUPAC Name4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde
SMILESCCC(=C(c1ccc(F)cc1)c1ccc(C=O)cc1)c1ccccc1
InChIInChI=1S/C23H19FO/c1-2-22(18-6-4-3-5-7-18)23(20-12-14-21(24)15-13-20)19-10-8-17(16-25)9-11-19/h3-16H,2H2,1H3
InChIKeyWBJBSUCHXGTCBU-UHFFFAOYSA-N
XLogP6.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.40
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde?
The IUPAC name of 4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde (CID 85433992) is 4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde?
The canonical SMILES for 4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde is CCC(=C(c1ccc(F)cc1)c1ccc(C=O)cc1)c1ccccc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde?
The InChIKey is WBJBSUCHXGTCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FO/c1-2-22(18-6-4-3-5-7-18)23(20-12-14-21(24)15-13-20)19-10-8-17(16-25)9-11-19/h3-16H,2H2,1H3.
What are the key properties of 4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde?
4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde has a molecular weight of 330.40 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-2-phenylbut-1-enyl]benzaldehyde is sourced from PubChem (CID 85433992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).