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

C26H21F3O4 — CID 123992012

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methylphenyl)-4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 123992012) 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-[3-(3-methylphenyl)-4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methylphenyl)-4-(trifluoromethoxy)phenyl]ethanone
• PubChem CID: 123992012
• Molecular Formula: C26H21F3O4
• Molecular Weight: 454.44 g/mol
• Exact Mass: 454.14
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methylphenyl)-4-(trifluoromethoxy)phenyl]ethanone
• SMILES: Cc1cccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2OC(F)(F)F)c1
• InChI: InChI=1S/C26H21F3O4/c1-16-3-2-4-18(11-16)20-12-17(5-7-21(20)33-26(27,28)29)13-24(30)25(9-10-25)19-6-8-22-23(14-19)32-15-31-22/h2-8,11-12,14H,9-10,13,15H2,1H3
• InChIKey: YOPMZOLARUNKJW-UHFFFAOYSA-N
• XLogP: 6.13
• 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	6.13
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-[3-(3-methylphenyl)-4-(trifluoromethoxy)phenyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methylphenyl)-4-(trifluoromethoxy)phenyl]ethanone (CID 123992012) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methylphenyl)-4-(trifluoromethoxy)phenyl]ethanone.

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

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methylphenyl)-4-(trifluoromethoxy)phenyl]ethanone is Cc1cccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2OC(F)(F)F)c1.

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

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

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methylphenyl)-4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 454.44 g/mol, XLogP of 6.13, 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-[3-(3-methylphenyl)-4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 123992012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).