2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone

C29H19ClF3NO3 — CID 158049449

About 2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone

2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone (PubChem CID 158049449) has the molecular formula C29H19ClF3NO3 and a molecular weight of 521.92 g/mol. Its IUPAC name is 2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone
• PubChem CID: 158049449
• Molecular Formula: C29H19ClF3NO3
• Molecular Weight: 521.92 g/mol
• Exact Mass: 521.10
• IUPAC Name: 2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone
• SMILES: CC(=O)C1=NCc2cc(-c3ccc(CC(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)cc3)ccc21
• InChI: InChI=1S/C29H19ClF3NO3/c1-16(35)28-22-8-6-19(13-20(22)15-34-28)18-4-2-17(3-5-18)12-25(36)27-11-10-26(37-27)23-14-21(29(31,32)33)7-9-24(23)30/h2-11,13-14H,12,15H2,1H3
• InChIKey: FJHLJNSMELMTIP-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 59.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.92
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone?

The IUPAC name of 2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone (CID 158049449) is 2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone.

What is the SMILES notation for 2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone?

The canonical SMILES for 2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone is CC(=O)C1=NCc2cc(-c3ccc(CC(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)cc3)ccc21.

What is the InChIKey of 2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone?

The InChIKey is FJHLJNSMELMTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF3NO3/c1-16(35)28-22-8-6-19(13-20(22)15-34-28)18-4-2-17(3-5-18)12-25(36)27-11-10-26(37-27)23-14-21(29(31,32)33)7-9-24(23)30/h2-11,13-14H,12,15H2,1H3.

What are the key properties of 2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone?

2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone has a molecular weight of 521.92 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-acetyl-3H-isoindol-5-yl)phenyl]-1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]ethanone is sourced from PubChem (CID 158049449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).