[4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate

C59H36F6O20 — CID 58776300

IUPAC[4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate
SMILESC=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(-c6ccc(OC(=O)c7ccc(OCCOC(=O)C=C)c8c7OC(F)(F)O8)cc6)cc5)c5c4OC(F)(F)O5)cc3)cc2)c2c1OC(F)(F)O2
InChIInChI=1S/C59H36F6O20/c1-3-45(66)74-29-27-72-41-23-21-39(47-49(41)82-57(60,61)80-47)55(70)76-37-17-13-33(14-18-37)31-5-9-35(10-6-31)53(68)78-43-25-26-44(52-51(43)84-59(64,65)85-52)79-54(69)36-11-7-32(8-12-36)34-15-19-38(20-16-34)77-56(71)40-22-24-42(73-28-30-75-46(67)4-2)50-48(40)81-58(62,63)83-50/h3-26H,1-2,27-30H2
InChIKeyQLRMPDARRHIJQH-UHFFFAOYSA-N
MW1178.90 g/mol
LogP11.08
Rot. Bonds20

About [4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate

[4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate (PubChem CID 58776300) has the molecular formula C59H36F6O20 and a molecular weight of 1178.90 g/mol. Its IUPAC name is [4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Name[4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate
PubChem CID58776300
Molecular FormulaC59H36F6O20
Molecular Weight1178.90 g/mol
Exact Mass1178.17
IUPAC Name[4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate
SMILESC=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(-c6ccc(OC(=O)c7ccc(OCCOC(=O)C=C)c8c7OC(F)(F)O8)cc6)cc5)c5c4OC(F)(F)O5)cc3)cc2)c2c1OC(F)(F)O2
InChIInChI=1S/C59H36F6O20/c1-3-45(66)74-29-27-72-41-23-21-39(47-49(41)82-57(60,61)80-47)55(70)76-37-17-13-33(14-18-37)31-5-9-35(10-6-31)53(68)78-43-25-26-44(52-51(43)84-59(64,65)85-52)79-54(69)36-11-7-32(8-12-36)34-15-19-38(20-16-34)77-56(71)40-22-24-42(73-28-30-75-46(67)4-2)50-48(40)81-58(62,63)83-50/h3-26H,1-2,27-30H2
InChIKeyQLRMPDARRHIJQH-UHFFFAOYSA-N
XLogP11.08
TPSA231.64 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.90
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate?
The IUPAC name of [4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate (CID 58776300) is [4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for [4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for [4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate is C=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(-c6ccc(OC(=O)c7ccc(OCCOC(=O)C=C)c8c7OC(F)(F)O8)cc6)cc5)c5c4OC(F)(F)O5)cc3)cc2)c2c1OC(F)(F)O2.
What is the InChIKey of [4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate?
The InChIKey is QLRMPDARRHIJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36F6O20/c1-3-45(66)74-29-27-72-41-23-21-39(47-49(41)82-57(60,61)80-47)55(70)76-37-17-13-33(14-18-37)31-5-9-35(10-6-31)53(68)78-43-25-26-44(52-51(43)84-59(64,65)85-52)79-54(69)36-11-7-32(8-12-36)34-15-19-38(20-16-34)77-56(71)40-22-24-42(73-28-30-75-46(67)4-2)50-48(40)81-58(62,63)83-50/h3-26H,1-2,27-30H2.
What are the key properties of [4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate?
[4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate has a molecular weight of 1178.90 g/mol, XLogP of 11.08, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[7-[4-[4-[2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carbonyl]oxyphenyl]benzoyl]oxy-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl]phenyl] 2,2-difluoro-7-(2-prop-2-enoyloxyethoxy)-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 58776300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).