7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid

C53H35F3N2O10 — CID 175870434

IUPAC7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc(OC(=O)c2cc(OC(=O)c3cc(CCc4ccccc4C(F)(F)F)[nH]n3)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C53H35F3N2O10/c54-53(55,56)40-24-14-13-15-32(40)25-26-39-31-41(58-57-39)50(62)64-43-29-34(30-45-47(43)68-52(66-45,37-20-9-3-10-21-37)38-22-11-4-12-23-38)49(61)63-42-27-33(48(59)60)28-44-46(42)67-51(65-44,35-16-5-1-6-17-35)36-18-7-2-8-19-36/h1-24,27-31H,25-26H2,(H,57,58)(H,59,60)
InChIKeyGQVKSLKNDSEHDJ-UHFFFAOYSA-N
MW916.86 g/mol
LogP10.70
Rot. Bonds12

About 7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid

7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 175870434) has the molecular formula C53H35F3N2O10 and a molecular weight of 916.86 g/mol. Its IUPAC name is 7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID175870434
Molecular FormulaC53H35F3N2O10
Molecular Weight916.86 g/mol
Exact Mass916.22
IUPAC Name7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid
SMILESO=C(O)c1cc(OC(=O)c2cc(OC(=O)c3cc(CCc4ccccc4C(F)(F)F)[nH]n3)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C53H35F3N2O10/c54-53(55,56)40-24-14-13-15-32(40)25-26-39-31-41(58-57-39)50(62)64-43-29-34(30-45-47(43)68-52(66-45,37-20-9-3-10-21-37)38-22-11-4-12-23-38)49(61)63-42-27-33(48(59)60)28-44-46(42)67-51(65-44,35-16-5-1-6-17-35)36-18-7-2-8-19-36/h1-24,27-31H,25-26H2,(H,57,58)(H,59,60)
InChIKeyGQVKSLKNDSEHDJ-UHFFFAOYSA-N
XLogP10.70
TPSA155.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.86
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid (CID 175870434) is 7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid is O=C(O)c1cc(OC(=O)c2cc(OC(=O)c3cc(CCc4ccccc4C(F)(F)F)[nH]n3)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of 7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is GQVKSLKNDSEHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35F3N2O10/c54-53(55,56)40-24-14-13-15-32(40)25-26-39-31-41(58-57-39)50(62)64-43-29-34(30-45-47(43)68-52(66-45,37-20-9-3-10-21-37)38-22-11-4-12-23-38)49(61)63-42-27-33(48(59)60)28-44-46(42)67-51(65-44,35-16-5-1-6-17-35)36-18-7-2-8-19-36/h1-24,27-31H,25-26H2,(H,57,58)(H,59,60).
What are the key properties of 7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid?
7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 916.86 g/mol, XLogP of 10.70, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,2-diphenyl-7-[5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carbonyl]oxy-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 175870434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).