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

C26H25NO4 — CID 58347329

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethanone (PubChem CID 58347329) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethanone
• PubChem CID: 58347329
• Molecular Formula: C26H25NO4
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.18
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethanone
• SMILES: CC(C)Oc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1
• InChI: InChI=1S/C26H25NO4/c1-17(2)31-21-9-6-18(7-10-21)22-5-3-4-20(27-22)15-25(28)26(12-13-26)19-8-11-23-24(14-19)30-16-29-23/h3-11,14,17H,12-13,15-16H2,1-2H3
• InChIKey: KVTSHWQJFRKMIH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethanone (CID 58347329) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethanone.

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

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethanone is CC(C)Oc1ccc(-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-propan-2-yloxyphenyl)-2-pyridinyl]ethanone?

The InChIKey is KVTSHWQJFRKMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-17(2)31-21-9-6-18(7-10-21)22-5-3-4-20(27-22)15-25(28)26(12-13-26)19-8-11-23-24(14-19)30-16-29-23/h3-11,14,17H,12-13,15-16H2,1-2H3.

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethanone has a molecular weight of 415.49 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58347329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).