4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid

C26H19F3O5 — CID 123809450

About 4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid

4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid (PubChem CID 123809450) has the molecular formula C26H19F3O5 and a molecular weight of 468.43 g/mol. Its IUPAC name is 4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid
• PubChem CID: 123809450
• Molecular Formula: C26H19F3O5
• Molecular Weight: 468.43 g/mol
• Exact Mass: 468.12
• IUPAC Name: 4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1ccc(C(=O)O)cc1F
• InChI: InChI=1S/C26H19F3O5/c1-14-2-3-15(10-19(14)18-6-4-16(24(31)32)12-20(18)27)11-23(30)25(8-9-25)17-5-7-21-22(13-17)34-26(28,29)33-21/h2-7,10,12-13H,8-9,11H2,1H3,(H,31,32)
• InChIKey: BOYHGOHGQPXSKR-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 4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid?

The IUPAC name of 4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid (CID 123809450) is 4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid.

What is the SMILES notation for 4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid?

The canonical SMILES for 4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1ccc(C(=O)O)cc1F.

What is the InChIKey of 4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid?

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

What are the key properties of 4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid?

4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-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 4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid is sourced from PubChem (CID 123809450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).