6-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3H-2-benzofuran-1-one

C26H19F2NO5 — CID 58347219

About 6-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3H-2-benzofuran-1-one

6-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3H-2-benzofuran-1-one (PubChem CID 58347219) has the molecular formula C26H19F2NO5 and a molecular weight of 463.44 g/mol. Its IUPAC name is 6-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 6-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3H-2-benzofuran-1-one
• PubChem CID: 58347219
• Molecular Formula: C26H19F2NO5
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.12
• IUPAC Name: 6-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3H-2-benzofuran-1-one
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C26H19F2NO5/c1-14-2-6-18(29-23(14)15-3-4-16-13-32-24(31)19(16)10-15)12-22(30)25(8-9-25)17-5-7-20-21(11-17)34-26(27,28)33-20/h2-7,10-11H,8-9,12-13H2,1H3
• InChIKey: YQCJCKSSZGSHQM-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 74.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3H-2-benzofuran-1-one?

The IUPAC name of 6-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3H-2-benzofuran-1-one (CID 58347219) is 6-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3H-2-benzofuran-1-one.

What is the SMILES notation for 6-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3H-2-benzofuran-1-one?

The canonical SMILES for 6-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3H-2-benzofuran-1-one is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2c(c1)C(=O)OC2.

What is the InChIKey of 6-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3H-2-benzofuran-1-one?

The InChIKey is YQCJCKSSZGSHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2NO5/c1-14-2-6-18(29-23(14)15-3-4-16-13-32-24(31)19(16)10-15)12-22(30)25(8-9-25)17-5-7-20-21(11-17)34-26(27,28)33-20/h2-7,10-11H,8-9,12-13H2,1H3.

What are the key properties of 6-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3H-2-benzofuran-1-one?

6-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3H-2-benzofuran-1-one has a molecular weight of 463.44 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 58347219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).