3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid

C26H19F3O5 — CID 161332546

About 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid

3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid (PubChem CID 161332546) has the molecular formula C26H19F3O5 and a molecular weight of 468.43 g/mol. Its IUPAC name is 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid
• PubChem CID: 161332546
• Molecular Formula: C26H19F3O5
• Molecular Weight: 468.43 g/mol
• Exact Mass: 468.12
• IUPAC Name: 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1cc(F)cc(C(=O)O)c1
• InChI: InChI=1S/C26H19F3O5/c1-14-2-3-15(8-20(14)16-10-17(24(31)32)12-19(27)11-16)9-23(30)25(6-7-25)18-4-5-21-22(13-18)34-26(28,29)33-21/h2-5,8,10-13H,6-7,9H2,1H3,(H,31,32)
• InChIKey: WOZSUQSMIUGURU-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.43
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid?

The IUPAC name of 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid (CID 161332546) is 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid.

What is the SMILES notation for 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid?

The canonical SMILES for 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1cc(F)cc(C(=O)O)c1.

What is the InChIKey of 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid?

The InChIKey is WOZSUQSMIUGURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3O5/c1-14-2-3-15(8-20(14)16-10-17(24(31)32)12-19(27)11-16)9-23(30)25(6-7-25)18-4-5-21-22(13-18)34-26(28,29)33-21/h2-5,8,10-13H,6-7,9H2,1H3,(H,31,32).

What are the key properties of 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid?

3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid has a molecular weight of 468.43 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 161332546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).