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

C27H22F2O5 — CID 162101953

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

3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-2-methylbenzoic acid (PubChem CID 162101953) has the molecular formula C27H22F2O5 and a molecular weight of 464.46 g/mol. Its IUPAC name is 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-2-methylbenzoic acid
• PubChem CID: 162101953
• Molecular Formula: C27H22F2O5
• Molecular Weight: 464.46 g/mol
• Exact Mass: 464.14
• IUPAC Name: 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-2-methylbenzoic acid
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1cccc(C(=O)O)c1C
• InChI: InChI=1S/C27H22F2O5/c1-15-6-7-17(12-21(15)19-4-3-5-20(16(19)2)25(31)32)13-24(30)26(10-11-26)18-8-9-22-23(14-18)34-27(28,29)33-22/h3-9,12,14H,10-11,13H2,1-2H3,(H,31,32)
• InChIKey: RSKHYAPUVZDJLF-UHFFFAOYSA-N
• XLogP: 5.83
• 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	464.46
LogP ≤ 5	5.83
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]-2-methylbenzoic acid?

The IUPAC name of 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-2-methylbenzoic acid (CID 162101953) is 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-2-methylbenzoic acid.

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

The canonical SMILES for 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-2-methylbenzoic acid is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1cccc(C(=O)O)c1C.

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

The InChIKey is RSKHYAPUVZDJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2O5/c1-15-6-7-17(12-21(15)19-4-3-5-20(16(19)2)25(31)32)13-24(30)26(10-11-26)18-8-9-22-23(14-18)34-27(28,29)33-22/h3-9,12,14H,10-11,13H2,1-2H3,(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]-2-methylbenzoic acid?

3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-2-methylbenzoic acid has a molecular weight of 464.46 g/mol, XLogP of 5.83, 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]-2-methylbenzoic acid is sourced from PubChem (CID 162101953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).