1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[2-(hydroxymethyl)phenyl]-5-(trifluoromethyl)phenyl]ethanone;molecular hydrogen

C26H23F3O4 — CID 158566223

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[2-(hydroxymethyl)phenyl]-5-(trifluoromethyl)phenyl]ethanone;molecular hydrogen

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[2-(hydroxymethyl)phenyl]-5-(trifluoromethyl)phenyl]ethanone;molecular hydrogen (PubChem CID 158566223) has the molecular formula C26H23F3O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[2-(hydroxymethyl)phenyl]-5-(trifluoromethyl)phenyl]ethanone;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[2-(hydroxymethyl)phenyl]-5-(trifluoromethyl)phenyl]ethanone;molecular hydrogen
• PubChem CID: 158566223
• Molecular Formula: C26H23F3O4
• Molecular Weight: 456.46 g/mol
• Exact Mass: 456.15
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[2-(hydroxymethyl)phenyl]-5-(trifluoromethyl)phenyl]ethanone;molecular hydrogen
• SMILES: O=C(Cc1cc(-c2ccccc2CO)cc(C(F)(F)F)c1)C1(c2ccc3c(c2)OCO3)CC1.[H][H]
• InChI: InChI=1S/C26H21F3O4.H2/c27-26(28,29)20-10-16(9-18(12-20)21-4-2-1-3-17(21)14-30)11-24(31)25(7-8-25)19-5-6-22-23(13-19)33-15-32-22;/h1-6,9-10,12-13,30H,7-8,11,14-15H2;1H
• InChIKey: HRMWWPHFENTYPP-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.46
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[2-(hydroxymethyl)phenyl]-5-(trifluoromethyl)phenyl]ethanone;molecular hydrogen?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[2-(hydroxymethyl)phenyl]-5-(trifluoromethyl)phenyl]ethanone;molecular hydrogen (CID 158566223) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[2-(hydroxymethyl)phenyl]-5-(trifluoromethyl)phenyl]ethanone;molecular hydrogen.

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

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[2-(hydroxymethyl)phenyl]-5-(trifluoromethyl)phenyl]ethanone;molecular hydrogen is O=C(Cc1cc(-c2ccccc2CO)cc(C(F)(F)F)c1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].

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

The InChIKey is HRMWWPHFENTYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O4.H2/c27-26(28,29)20-10-16(9-18(12-20)21-4-2-1-3-17(21)14-30)11-24(31)25(7-8-25)19-5-6-22-23(13-19)33-15-32-22;/h1-6,9-10,12-13,30H,7-8,11,14-15H2;1H.

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[2-(hydroxymethyl)phenyl]-5-(trifluoromethyl)phenyl]ethanone;molecular hydrogen has a molecular weight of 456.46 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 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-[2-(hydroxymethyl)phenyl]-5-(trifluoromethyl)phenyl]ethanone;molecular hydrogen is sourced from PubChem (CID 158566223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).