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

C26H21F3O4 — CID 123538489

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 123538489) 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-methoxyphenyl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 123538489
• 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-methoxyphenyl)-5-(trifluoromethyl)phenyl]ethanone
• SMILES: COc1cccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C26H21F3O4/c1-31-21-4-2-3-17(13-21)18-9-16(10-20(12-18)26(27,28)29)11-24(30)25(7-8-25)19-5-6-22-23(14-19)33-15-32-22/h2-6,9-10,12-14H,7-8,11,15H2,1H3
• InChIKey: QRWKDBDIVXNYBF-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-[3-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]ethanone (CID 123538489) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]ethanone.

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

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]ethanone is COc1cccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc(C(F)(F)F)c2)c1.

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

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

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methoxyphenyl)-5-(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-[3-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 123538489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).