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

C27H26O3 — CID 123427327

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)phenyl]ethanone (PubChem CID 123427327) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)phenyl]ethanone
• PubChem CID: 123427327
• Molecular Formula: C27H26O3
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.19
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)phenyl]ethanone
• SMILES: CC(C)c1ccccc1-c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1
• InChI: InChI=1S/C27H26O3/c1-18(2)22-5-3-4-6-23(22)20-9-7-19(8-10-20)15-26(28)27(13-14-27)21-11-12-24-25(16-21)30-17-29-24/h3-12,16,18H,13-15,17H2,1-2H3
• InChIKey: ZHVLZQXSSZLENS-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.50
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)phenyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)phenyl]ethanone (CID 123427327) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)phenyl]ethanone.

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

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)phenyl]ethanone is CC(C)c1ccccc1-c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1.

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

The InChIKey is ZHVLZQXSSZLENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c1-18(2)22-5-3-4-6-23(22)20-9-7-19(8-10-20)15-26(28)27(13-14-27)21-11-12-24-25(16-21)30-17-29-24/h3-12,16,18H,13-15,17H2,1-2H3.

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)phenyl]ethanone has a molecular weight of 398.50 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)phenyl]ethanone is sourced from PubChem (CID 123427327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).