1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone

C28H25F3O3 — CID 123949317

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 123949317) has the molecular formula C28H25F3O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 123949317
• Molecular Formula: C28H25F3O3
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.18
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone
• SMILES: CC(C)c1ccccc1-c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C28H25F3O3/c1-17(2)20-5-3-4-6-21(20)22-9-7-18(13-23(22)28(29,30)31)14-26(32)27(11-12-27)19-8-10-24-25(15-19)34-16-33-24/h3-10,13,15,17H,11-12,14,16H2,1-2H3
• InChIKey: RLEDQCKLPCZHMS-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone (CID 123949317) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone is CC(C)c1ccccc1-c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is RLEDQCKLPCZHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3O3/c1-17(2)20-5-3-4-6-21(20)22-9-7-18(13-23(22)28(29,30)31)14-26(32)27(11-12-27)19-8-10-24-25(15-19)34-16-33-24/h3-10,13,15,17H,11-12,14,16H2,1-2H3.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 466.50 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 123949317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).