4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde

C22H13FO3 — CID 167313341

IUPAC4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde
SMILESO=Cc1ccc(-c2c(-c3ccc(F)cc3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C22H13FO3/c23-17-11-9-16(10-12-17)22-20(15-7-5-14(13-24)6-8-15)21(25)18-3-1-2-4-19(18)26-22/h1-13H
InChIKeyDBYUOVGCJAJULQ-UHFFFAOYSA-N
MW344.34 g/mol
LogP5.08
Rot. Bonds3

About 4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde

4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde (PubChem CID 167313341) has the molecular formula C22H13FO3 and a molecular weight of 344.34 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde
PubChem CID167313341
Molecular FormulaC22H13FO3
Molecular Weight344.34 g/mol
Exact Mass344.08
IUPAC Name4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde
SMILESO=Cc1ccc(-c2c(-c3ccc(F)cc3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C22H13FO3/c23-17-11-9-16(10-12-17)22-20(15-7-5-14(13-24)6-8-15)21(25)18-3-1-2-4-19(18)26-22/h1-13H
InChIKeyDBYUOVGCJAJULQ-UHFFFAOYSA-N
XLogP5.08
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.34
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde?
The IUPAC name of 4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde (CID 167313341) is 4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde?
The canonical SMILES for 4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde is O=Cc1ccc(-c2c(-c3ccc(F)cc3)oc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde?
The InChIKey is DBYUOVGCJAJULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FO3/c23-17-11-9-16(10-12-17)22-20(15-7-5-14(13-24)6-8-15)21(25)18-3-1-2-4-19(18)26-22/h1-13H.
What are the key properties of 4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde?
4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde has a molecular weight of 344.34 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-4-oxochromen-3-yl]benzaldehyde is sourced from PubChem (CID 167313341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).