bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate

C46H30F4O18 — CID 58776408

IUPACbis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate
SMILESC=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(OCCOC(=O)C=C)cc5)c5c4OC(F)(F)O5)cc3)c3c2OC(F)(F)O3)cc1
InChIInChI=1S/C46H30F4O18/c1-3-35(51)59-23-21-57-29-13-9-27(10-14-29)43(55)63-33-19-17-31(37-39(33)67-45(47,48)65-37)61-41(53)25-5-7-26(8-6-25)42(54)62-32-18-20-34(40-38(32)66-46(49,50)68-40)64-44(56)28-11-15-30(16-12-28)58-22-24-60-36(52)4-2/h3-20H,1-2,21-24H2
InChIKeyGGVGLTOYCLUNBP-UHFFFAOYSA-N
MW946.72 g/mol
LogP7.42
Rot. Bonds18

About bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate

bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate (PubChem CID 58776408) has the molecular formula C46H30F4O18 and a molecular weight of 946.72 g/mol. Its IUPAC name is bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate
PubChem CID58776408
Molecular FormulaC46H30F4O18
Molecular Weight946.72 g/mol
Exact Mass946.14
IUPAC Namebis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate
SMILESC=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(OCCOC(=O)C=C)cc5)c5c4OC(F)(F)O5)cc3)c3c2OC(F)(F)O3)cc1
InChIInChI=1S/C46H30F4O18/c1-3-35(51)59-23-21-57-29-13-9-27(10-14-29)43(55)63-33-19-17-31(37-39(33)67-45(47,48)65-37)61-41(53)25-5-7-26(8-6-25)42(54)62-32-18-20-34(40-38(32)66-46(49,50)68-40)64-44(56)28-11-15-30(16-12-28)58-22-24-60-36(52)4-2/h3-20H,1-2,21-24H2
InChIKeyGGVGLTOYCLUNBP-UHFFFAOYSA-N
XLogP7.42
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.72
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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'}

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Related Compounds

[4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58776212
(2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate
CID 58776453
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717

Frequently Asked Questions

What is the IUPAC name of bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate (CID 58776408) is bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate is C=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(OCCOC(=O)C=C)cc5)c5c4OC(F)(F)O5)cc3)c3c2OC(F)(F)O3)cc1.
What is the InChIKey of bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate?
The InChIKey is GGVGLTOYCLUNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30F4O18/c1-3-35(51)59-23-21-57-29-13-9-27(10-14-29)43(55)63-33-19-17-31(37-39(33)67-45(47,48)65-37)61-41(53)25-5-7-26(8-6-25)42(54)62-32-18-20-34(40-38(32)66-46(49,50)68-40)64-44(56)28-11-15-30(16-12-28)58-22-24-60-36(52)4-2/h3-20H,1-2,21-24H2.
What are the key properties of bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate?
bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate has a molecular weight of 946.72 g/mol, XLogP of 7.42, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 58776408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).