[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C91H92F6O22S — CID 160688082

IUPAC[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H46F6O10.C44H46O12S/c1-3-41(54)60-31-11-7-5-9-29-58-37-21-13-33(14-22-37)43(56)62-39-25-17-35(18-26-39)45(46(48,49)50,47(51,52)53)36-19-27-40(28-20-36)63-44(57)34-15-23-38(24-16-34)59-30-10-6-8-12-32-61-42(55)4-2;1-3-41(45)53-31-11-7-5-9-29-51-35-17-13-33(14-18-35)43(47)55-37-21-25-39(26-22-37)57(49,50)40-27-23-38(24-28-40)56-44(48)34-15-19-36(20-16-34)52-30-10-6-8-12-32-54-42(46)4-2/h3-4,13-28H,1-2,5-12,29-32H2;3-4,13-28H,1-2,5-12,29-32H2
InChIKeyRPANAFZXOBAVPW-UHFFFAOYSA-N
MW1683.77 g/mol
LogP19.17
Rot. Bonds48

About [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 160688082) has the molecular formula C91H92F6O22S and a molecular weight of 1683.77 g/mol. Its IUPAC name is [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID160688082
Molecular FormulaC91H92F6O22S
Molecular Weight1683.77 g/mol
Exact Mass1682.57
IUPAC Name[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H46F6O10.C44H46O12S/c1-3-41(54)60-31-11-7-5-9-29-58-37-21-13-33(14-22-37)43(56)62-39-25-17-35(18-26-39)45(46(48,49)50,47(51,52)53)36-19-27-40(28-20-36)63-44(57)34-15-23-38(24-16-34)59-30-10-6-8-12-32-61-42(55)4-2;1-3-41(45)53-31-11-7-5-9-29-51-35-17-13-33(14-18-35)43(47)55-37-21-25-39(26-22-37)57(49,50)40-27-23-38(24-28-40)56-44(48)34-15-19-36(20-16-34)52-30-10-6-8-12-32-54-42(46)4-2/h3-4,13-28H,1-2,5-12,29-32H2;3-4,13-28H,1-2,5-12,29-32H2
InChIKeyRPANAFZXOBAVPW-UHFFFAOYSA-N
XLogP19.17
TPSA281.46 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001683.77
LogP ≤ 519.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate with MolForge

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59747419
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-[4-(4-formyloxybenzoyl)oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58898426
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
oxocobalt;4-(phenoxy)butyl prop-2-enoate;phenyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 88909203
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914

Frequently Asked Questions

What is the IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 160688082) is [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is RPANAFZXOBAVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F6O10.C44H46O12S/c1-3-41(54)60-31-11-7-5-9-29-58-37-21-13-33(14-22-37)43(56)62-39-25-17-35(18-26-39)45(46(48,49)50,47(51,52)53)36-19-27-40(28-20-36)63-44(57)34-15-23-38(24-16-34)59-30-10-6-8-12-32-61-42(55)4-2;1-3-41(45)53-31-11-7-5-9-29-51-35-17-13-33(14-18-35)43(47)55-37-21-25-39(26-22-37)57(49,50)40-27-23-38(24-28-40)56-44(48)34-15-19-36(20-16-34)52-30-10-6-8-12-32-54-42(46)4-2/h3-4,13-28H,1-2,5-12,29-32H2;3-4,13-28H,1-2,5-12,29-32H2.
What are the key properties of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 1683.77 g/mol, XLogP of 19.17, 48 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 160688082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).