7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid

C112H71FN2O22 — CID 164819988

IUPAC7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-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(OC(=O)c4cc(OC(=O)c5cc(OC(=O)c6cc(CCc7ccc(F)cc7)n[nH]6)c6c(c5)OC(c5ccccc5)(c5ccccc5)O6)c5c(c4)OC(c4ccccc4)(c4ccccc4)O5)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C112H71FN2O22/c113-84-54-51-68(52-55-84)53-56-85-67-86(115-114-85)107(122)127-91-62-73(66-96-101(91)137-112(132-96,82-47-27-9-28-48-82)83-49-29-10-30-50-83)106(121)126-90-61-72(65-95-100(90)136-111(131-95,80-43-23-7-24-44-80)81-45-25-8-26-46-81)105(120)125-89-60-71(64-94-99(89)135-110(130-94,78-39-19-5-20-40-78)79-41-21-6-22-42-79)104(119)124-88-59-70(63-93-98(88)134-109(129-93,76-35-15-3-16-36-76)77-37-17-4-18-38-77)103(118)123-87-57-69(102(116)117)58-92-97(87)133-108(128-92,74-31-11-1-12-32-74)75-33-13-2-14-34-75/h1-52,54-55,57-67H,53,56H2,(H,114,115)(H,116,117)
InChIKeyZPFXITJYALFYBA-UHFFFAOYSA-N
MW1815.79 g/mol
LogP21.49
Rot. Bonds24

About 7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid

7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 164819988) has the molecular formula C112H71FN2O22 and a molecular weight of 1815.79 g/mol. Its IUPAC name is 7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID164819988
Molecular FormulaC112H71FN2O22
Molecular Weight1815.79 g/mol
Exact Mass1814.45
IUPAC Name7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-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(OC(=O)c4cc(OC(=O)c5cc(OC(=O)c6cc(CCc7ccc(F)cc7)n[nH]6)c6c(c5)OC(c5ccccc5)(c5ccccc5)O6)c5c(c4)OC(c4ccccc4)(c4ccccc4)O5)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C112H71FN2O22/c113-84-54-51-68(52-55-84)53-56-85-67-86(115-114-85)107(122)127-91-62-73(66-96-101(91)137-112(132-96,82-47-27-9-28-48-82)83-49-29-10-30-50-83)106(121)126-90-61-72(65-95-100(90)136-111(131-95,80-43-23-7-24-44-80)81-45-25-8-26-46-81)105(120)125-89-60-71(64-94-99(89)135-110(130-94,78-39-19-5-20-40-78)79-41-21-6-22-42-79)104(119)124-88-59-70(63-93-98(88)134-109(129-93,76-35-15-3-16-36-76)77-37-17-4-18-38-77)103(118)123-87-57-69(102(116)117)58-92-97(87)133-108(128-92,74-31-11-1-12-32-74)75-33-13-2-14-34-75/h1-52,54-55,57-67H,53,56H2,(H,114,115)(H,116,117)
InChIKeyZPFXITJYALFYBA-UHFFFAOYSA-N
XLogP21.49
TPSA289.78 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001815.79
LogP ≤ 521.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-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-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid (CID 164819988) is 7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-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(OC(=O)c4cc(OC(=O)c5cc(OC(=O)c6cc(CCc7ccc(F)cc7)n[nH]6)c6c(c5)OC(c5ccccc5)(c5ccccc5)O6)c5c(c4)OC(c4ccccc4)(c4ccccc4)O5)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of 7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is ZPFXITJYALFYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H71FN2O22/c113-84-54-51-68(52-55-84)53-56-85-67-86(115-114-85)107(122)127-91-62-73(66-96-101(91)137-112(132-96,82-47-27-9-28-48-82)83-49-29-10-30-50-83)106(121)126-90-61-72(65-95-100(90)136-111(131-95,80-43-23-7-24-44-80)81-45-25-8-26-46-81)105(120)125-89-60-71(64-94-99(89)135-110(130-94,78-39-19-5-20-40-78)79-41-21-6-22-42-79)104(119)124-88-59-70(63-93-98(88)134-109(129-93,76-35-15-3-16-36-76)77-37-17-4-18-38-77)103(118)123-87-57-69(102(116)117)58-92-97(87)133-108(128-92,74-31-11-1-12-32-74)75-33-13-2-14-34-75/h1-52,54-55,57-67H,53,56H2,(H,114,115)(H,116,117).
What are the key properties of 7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid?
7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 1815.79 g/mol, XLogP of 21.49, 24 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-[7-[7-[7-[3-[2-(4-fluorophenyl)ethyl]-1H-pyrazole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carbonyl]oxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 164819988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).