[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

C37H26F6O10 — CID 59747419

IUPAC[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
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H26F6O10/c1-3-31(44)50-21-48-27-13-5-23(6-14-27)33(46)52-29-17-9-25(10-18-29)35(36(38,39)40,37(41,42)43)26-11-19-30(20-12-26)53-34(47)24-7-15-28(16-8-24)49-22-51-32(45)4-2/h3-20H,1-2,21-22H2
InChIKeyBQTDDZAAKHKLDR-UHFFFAOYSA-N
MW744.59 g/mol
LogP7.67
Rot. Bonds14

About [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

[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 (PubChem CID 59747419) has the molecular formula C37H26F6O10 and a molecular weight of 744.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59747419
Molecular FormulaC37H26F6O10
Molecular Weight744.59 g/mol
Exact Mass744.14
IUPAC Name[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
SMILESC=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H26F6O10/c1-3-31(44)50-21-48-27-13-5-23(6-14-27)33(46)52-29-17-9-25(10-18-29)35(36(38,39)40,37(41,42)43)26-11-19-30(20-12-26)53-34(47)24-7-15-28(16-8-24)49-22-51-32(45)4-2/h3-20H,1-2,21-22H2
InChIKeyBQTDDZAAKHKLDR-UHFFFAOYSA-N
XLogP7.67
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.59
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59702743
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]phenoxy]methyl prop-2-enoate;methane
CID 158221580
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661
[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
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233
[4-(2-oxobut-3-enoxymethoxy)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118135056
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonylphenyl]boronic acid
CID 159313804
[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]ethyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 88975182

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is BQTDDZAAKHKLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F6O10/c1-3-31(44)50-21-48-27-13-5-23(6-14-27)33(46)52-29-17-9-25(10-18-29)35(36(38,39)40,37(41,42)43)26-11-19-30(20-12-26)53-34(47)24-7-15-28(16-8-24)49-22-51-32(45)4-2/h3-20H,1-2,21-22H2.
What are the key properties of [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?
[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 has a molecular weight of 744.59 g/mol, XLogP of 7.67, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59747419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).