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

C26H22F2O4 — CID 123978715

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]ethanone (PubChem CID 123978715) 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-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]ethanone
• PubChem CID: 123978715
• 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-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]ethanone
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1ccc(CO)cc1
• InChI: InChI=1S/C26H22F2O4/c1-16-2-3-18(12-21(16)19-6-4-17(15-29)5-7-19)13-24(30)25(10-11-25)20-8-9-22-23(14-20)32-26(27,28)31-22/h2-9,12,14,29H,10-11,13,15H2,1H3
• InChIKey: QGBZZNPSIUMZNS-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• 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	5.32
H-Bond Donors ≤ 5	1
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-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]ethanone?

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]ethanone (CID 123978715) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]ethanone.

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

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]ethanone is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1ccc(CO)cc1.

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

The InChIKey is QGBZZNPSIUMZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2O4/c1-16-2-3-18(12-21(16)19-6-4-17(15-29)5-7-19)13-24(30)25(10-11-25)20-8-9-22-23(14-20)32-26(27,28)31-22/h2-9,12,14,29H,10-11,13,15H2,1H3.

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]ethanone has a molecular weight of 436.45 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 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-[3-[4-(hydroxymethyl)phenyl]-4-methylphenyl]ethanone is sourced from PubChem (CID 123978715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).