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

C26H21F3O4 — CID 123442688

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-methoxyphenyl)-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 123442688) has the molecular formula C26H21F3O4 and a molecular weight of 454.44 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-methoxyphenyl)-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-methoxyphenyl)-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 123442688
• Molecular Formula: C26H21F3O4
• Molecular Weight: 454.44 g/mol
• Exact Mass: 454.14
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-methoxyphenyl)-3-(trifluoromethyl)phenyl]ethanone
• SMILES: COc1ccccc1-c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C26H21F3O4/c1-31-21-5-3-2-4-19(21)18-8-6-16(12-20(18)26(27,28)29)13-24(30)25(10-11-25)17-7-9-22-23(14-17)33-15-32-22/h2-9,12,14H,10-11,13,15H2,1H3
• InChIKey: NYEXHUGGEVQQEQ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.44
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-methoxyphenyl)-3-(trifluoromethyl)phenyl]ethanone (CID 123442688) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-methoxyphenyl)-3-(trifluoromethyl)phenyl]ethanone.

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

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-methoxyphenyl)-3-(trifluoromethyl)phenyl]ethanone is COc1ccccc1-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-methoxyphenyl)-3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is NYEXHUGGEVQQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O4/c1-31-21-5-3-2-4-19(21)18-8-6-16(12-20(18)26(27,28)29)13-24(30)25(10-11-25)17-7-9-22-23(14-17)33-15-32-22/h2-9,12,14H,10-11,13,15H2,1H3.

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-methoxyphenyl)-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 454.44 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-methoxyphenyl)-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 123442688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).