4-[[1-[3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid

C30H24F2N2O6 — CID 159641963

About 4-[[1-[3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid

4-[[1-[3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (PubChem CID 159641963) has the molecular formula C30H24F2N2O6 and a molecular weight of 546.53 g/mol. Its IUPAC name is 4-[[1-[3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
• PubChem CID: 159641963
• Molecular Formula: C30H24F2N2O6
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.16
• IUPAC Name: 4-[[1-[3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
• SMILES: Cc1nn(-c2cccc(C(=O)Cc3ccc4c(c3)OC(F)(F)O4)c2)c2c1CCCC2Oc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H24F2N2O6/c1-17-23-6-3-7-26(38-22-11-9-19(10-12-22)29(36)37)28(23)34(33-17)21-5-2-4-20(16-21)24(35)14-18-8-13-25-27(15-18)40-30(31,32)39-25/h2,4-5,8-13,15-16,26H,3,6-7,14H2,1H3,(H,36,37)
• InChIKey: MQLXGXJHHRTXOF-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 99.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?

The IUPAC name of 4-[[1-[3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (CID 159641963) is 4-[[1-[3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.

What is the SMILES notation for 4-[[1-[3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?

The canonical SMILES for 4-[[1-[3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is Cc1nn(-c2cccc(C(=O)Cc3ccc4c(c3)OC(F)(F)O4)c2)c2c1CCCC2Oc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[1-[3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?

The InChIKey is MQLXGXJHHRTXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N2O6/c1-17-23-6-3-7-26(38-22-11-9-19(10-12-22)29(36)37)28(23)34(33-17)21-5-2-4-20(16-21)24(35)14-18-8-13-25-27(15-18)40-30(31,32)39-25/h2,4-5,8-13,15-16,26H,3,6-7,14H2,1H3,(H,36,37).

What are the key properties of 4-[[1-[3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?

4-[[1-[3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid has a molecular weight of 546.53 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetyl]phenyl]-3-methyl-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is sourced from PubChem (CID 159641963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).