2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde

C26H21FO4 — CID 130468925

IUPAC2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde
SMILESCCCc1cc2oc(-c3ccc(F)cc3)c(C=O)c2cc1-c1ccc(OC)c(C=O)c1
InChIInChI=1S/C26H21FO4/c1-3-4-17-12-25-22(13-21(17)18-7-10-24(30-2)19(11-18)14-28)23(15-29)26(31-25)16-5-8-20(27)9-6-16/h5-15H,3-4H2,1-2H3
InChIKeyROPMOKYBAFIZMT-UHFFFAOYSA-N
MW416.45 g/mol
LogP6.49
Rot. Bonds7

About 2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde

2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde (PubChem CID 130468925) has the molecular formula C26H21FO4 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde
PubChem CID130468925
Molecular FormulaC26H21FO4
Molecular Weight416.45 g/mol
Exact Mass416.14
IUPAC Name2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde
SMILESCCCc1cc2oc(-c3ccc(F)cc3)c(C=O)c2cc1-c1ccc(OC)c(C=O)c1
InChIInChI=1S/C26H21FO4/c1-3-4-17-12-25-22(13-21(17)18-7-10-24(30-2)19(11-18)14-28)23(15-29)26(31-25)16-5-8-20(27)9-6-16/h5-15H,3-4H2,1-2H3
InChIKeyROPMOKYBAFIZMT-UHFFFAOYSA-N
XLogP6.49
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde?
The IUPAC name of 2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde (CID 130468925) is 2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde?
The canonical SMILES for 2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde is CCCc1cc2oc(-c3ccc(F)cc3)c(C=O)c2cc1-c1ccc(OC)c(C=O)c1.
What is the InChIKey of 2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde?
The InChIKey is ROPMOKYBAFIZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO4/c1-3-4-17-12-25-22(13-21(17)18-7-10-24(30-2)19(11-18)14-28)23(15-29)26(31-25)16-5-8-20(27)9-6-16/h5-15H,3-4H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde?
2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde has a molecular weight of 416.45 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(3-formyl-4-methoxyphenyl)-6-propyl-1-benzofuran-3-carbaldehyde is sourced from PubChem (CID 130468925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).