4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde

C22H14F2O2 — CID 59595851

IUPAC4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(-c2cc3cc(Cc4ccccc4)ccc3o2)c(F)c1
InChIInChI=1S/C22H14F2O2/c23-18-10-16(13-25)11-19(24)22(18)21-12-17-9-15(6-7-20(17)26-21)8-14-4-2-1-3-5-14/h1-7,9-13H,8H2
InChIKeyLGXPAZIZTVVIPI-UHFFFAOYSA-N
MW348.35 g/mol
LogP5.78
Rot. Bonds4

About 4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde

4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde (PubChem CID 59595851) has the molecular formula C22H14F2O2 and a molecular weight of 348.35 g/mol. Its IUPAC name is 4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde
PubChem CID59595851
Molecular FormulaC22H14F2O2
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(-c2cc3cc(Cc4ccccc4)ccc3o2)c(F)c1
InChIInChI=1S/C22H14F2O2/c23-18-10-16(13-25)11-19(24)22(18)21-12-17-9-15(6-7-20(17)26-21)8-14-4-2-1-3-5-14/h1-7,9-13H,8H2
InChIKeyLGXPAZIZTVVIPI-UHFFFAOYSA-N
XLogP5.78
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.35
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde?
The IUPAC name of 4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde (CID 59595851) is 4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde is O=Cc1cc(F)c(-c2cc3cc(Cc4ccccc4)ccc3o2)c(F)c1.
What is the InChIKey of 4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde?
The InChIKey is LGXPAZIZTVVIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2O2/c23-18-10-16(13-25)11-19(24)22(18)21-12-17-9-15(6-7-20(17)26-21)8-14-4-2-1-3-5-14/h1-7,9-13H,8H2.
What are the key properties of 4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde?
4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde has a molecular weight of 348.35 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-1-benzofuran-2-yl)-3,5-difluorobenzaldehyde is sourced from PubChem (CID 59595851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).