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

C26H22F2O4 — CID 123575626

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-methoxyphenyl)-3-methylphenyl]ethanone (PubChem CID 123575626) has the molecular formula C26H22F2O4 and a molecular weight of 436.45 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-methoxyphenyl)-3-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-methoxyphenyl)-3-methylphenyl]ethanone
• PubChem CID: 123575626
• Molecular Formula: C26H22F2O4
• Molecular Weight: 436.45 g/mol
• Exact Mass: 436.15
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-methoxyphenyl)-3-methylphenyl]ethanone
• SMILES: COc1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc2C)cc1
• InChI: InChI=1S/C26H22F2O4/c1-16-13-17(3-9-21(16)18-4-7-20(30-2)8-5-18)14-24(29)25(11-12-25)19-6-10-22-23(15-19)32-26(27,28)31-22/h3-10,13,15H,11-12,14H2,1-2H3
• InChIKey: ITYYNACSCKVNHM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.45
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-methoxyphenyl)-3-methylphenyl]ethanone (CID 123575626) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-methoxyphenyl)-3-methylphenyl]ethanone.

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

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-methoxyphenyl)-3-methylphenyl]ethanone is COc1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc2C)cc1.

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

The InChIKey is ITYYNACSCKVNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2O4/c1-16-13-17(3-9-21(16)18-4-7-20(30-2)8-5-18)14-24(29)25(11-12-25)19-6-10-22-23(15-19)32-26(27,28)31-22/h3-10,13,15H,11-12,14H2,1-2H3.

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-methoxyphenyl)-3-methylphenyl]ethanone has a molecular weight of 436.45 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-methoxyphenyl)-3-methylphenyl]ethanone is sourced from PubChem (CID 123575626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).