7-[7-[7-[7-[7-[3-[2-(3,5-difluorophenyl)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

C112H70F2N2O22 — CID 164820032

IUPAC7-[7-[7-[7-[7-[3-[2-(3,5-difluorophenyl)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(CCc7cc(F)cc(F)c7)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/C112H70F2N2O22/c113-83-53-67(54-84(114)65-83)51-52-85-66-86(116-115-85)107(123)128-91-60-72(64-96-101(91)138-112(133-96,81-47-27-9-28-48-81)82-49-29-10-30-50-82)106(122)127-90-59-71(63-95-100(90)137-111(132-95,79-43-23-7-24-44-79)80-45-25-8-26-46-80)105(121)126-89-58-70(62-94-99(89)136-110(131-94,77-39-19-5-20-40-77)78-41-21-6-22-42-78)104(120)125-88-57-69(61-93-98(88)135-109(130-93,75-35-15-3-16-36-75)76-37-17-4-18-38-76)103(119)124-87-55-68(102(117)118)56-92-97(87)134-108(129-92,73-31-11-1-12-32-73)74-33-13-2-14-34-74/h1-50,53-66H,51-52H2,(H,115,116)(H,117,118)
InChIKeyDKFXORMWBCECAE-UHFFFAOYSA-N
MW1833.78 g/mol
LogP21.63
Rot. Bonds24

About 7-[7-[7-[7-[7-[3-[2-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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 164820032) has the molecular formula C112H70F2N2O22 and a molecular weight of 1833.78 g/mol. Its IUPAC name is 7-[7-[7-[7-[7-[3-[2-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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 CID164820032
Molecular FormulaC112H70F2N2O22
Molecular Weight1833.78 g/mol
Exact Mass1832.44
IUPAC Name7-[7-[7-[7-[7-[3-[2-(3,5-difluorophenyl)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(CCc7cc(F)cc(F)c7)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/C112H70F2N2O22/c113-83-53-67(54-84(114)65-83)51-52-85-66-86(116-115-85)107(123)128-91-60-72(64-96-101(91)138-112(133-96,81-47-27-9-28-48-81)82-49-29-10-30-50-82)106(122)127-90-59-71(63-95-100(90)137-111(132-95,79-43-23-7-24-44-79)80-45-25-8-26-46-80)105(121)126-89-58-70(62-94-99(89)136-110(131-94,77-39-19-5-20-40-77)78-41-21-6-22-42-78)104(120)125-88-57-69(61-93-98(88)135-109(130-93,75-35-15-3-16-36-75)76-37-17-4-18-38-76)103(119)124-87-55-68(102(117)118)56-92-97(87)134-108(129-92,73-31-11-1-12-32-73)74-33-13-2-14-34-74/h1-50,53-66H,51-52H2,(H,115,116)(H,117,118)
InChIKeyDKFXORMWBCECAE-UHFFFAOYSA-N
XLogP21.63
TPSA289.78 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001833.78
LogP ≤ 521.63
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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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 164820032) is 7-[7-[7-[7-[7-[3-[2-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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(CCc7cc(F)cc(F)c7)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-(3,5-difluorophenyl)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 DKFXORMWBCECAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H70F2N2O22/c113-83-53-67(54-84(114)65-83)51-52-85-66-86(116-115-85)107(123)128-91-60-72(64-96-101(91)138-112(133-96,81-47-27-9-28-48-81)82-49-29-10-30-50-82)106(122)127-90-59-71(63-95-100(90)137-111(132-95,79-43-23-7-24-44-79)80-45-25-8-26-46-80)105(121)126-89-58-70(62-94-99(89)136-110(131-94,77-39-19-5-20-40-77)78-41-21-6-22-42-78)104(120)125-88-57-69(61-93-98(88)135-109(130-93,75-35-15-3-16-36-75)76-37-17-4-18-38-76)103(119)124-87-55-68(102(117)118)56-92-97(87)134-108(129-92,73-31-11-1-12-32-73)74-33-13-2-14-34-74/h1-50,53-66H,51-52H2,(H,115,116)(H,117,118).
What are the key properties of 7-[7-[7-[7-[7-[3-[2-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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 1833.78 g/mol, XLogP of 21.63, 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-(3,5-difluorophenyl)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 164820032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).