1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone

C27H27NO3 — CID 58346986

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone (PubChem CID 58346986) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone
• PubChem CID: 58346986
• Molecular Formula: C27H27NO3
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.20
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone
• SMILES: CC(C)Cc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1
• InChI: InChI=1S/C27H27NO3/c1-18(2)14-19-6-8-20(9-7-19)23-5-3-4-22(28-23)16-26(29)27(12-13-27)21-10-11-24-25(15-21)31-17-30-24/h3-11,15,18H,12-14,16-17H2,1-2H3
• InChIKey: QVMPISWXFWSFKZ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	5.52
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-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone (CID 58346986) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone is CC(C)Cc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone?

The InChIKey is QVMPISWXFWSFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-18(2)14-19-6-8-20(9-7-19)23-5-3-4-22(28-23)16-26(29)27(12-13-27)21-10-11-24-25(15-21)31-17-30-24/h3-11,15,18H,12-14,16-17H2,1-2H3.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone has a molecular weight of 413.52 g/mol, XLogP of 5.52, 7 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-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 58346986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).