[4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C46H44F2O14 — CID 58776212

IUPAC[4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(OCCCCCCOC(=O)C=C)c5c4OC(F)(F)O5)cc3)cc2)cc1
InChIInChI=1S/C46H44F2O14/c1-3-39(49)56-29-11-7-5-9-27-54-34-19-13-31(14-20-34)43(51)58-35-21-15-32(16-22-35)44(52)59-36-23-17-33(18-24-36)45(53)60-38-26-25-37(41-42(38)62-46(47,48)61-41)55-28-10-6-8-12-30-57-40(50)4-2/h3-4,13-26H,1-2,5-12,27-30H2
InChIKeyDEGCUMGDUSOMAP-UHFFFAOYSA-N
MW858.84 g/mol
LogP9.00
Rot. Bonds24

About [4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 58776212) has the molecular formula C46H44F2O14 and a molecular weight of 858.84 g/mol. Its IUPAC name is [4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID58776212
Molecular FormulaC46H44F2O14
Molecular Weight858.84 g/mol
Exact Mass858.27
IUPAC Name[4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(OCCCCCCOC(=O)C=C)c5c4OC(F)(F)O5)cc3)cc2)cc1
InChIInChI=1S/C46H44F2O14/c1-3-39(49)56-29-11-7-5-9-27-54-34-19-13-31(14-20-34)43(51)58-35-21-15-32(16-22-35)44(52)59-36-23-17-33(18-24-36)45(53)60-38-26-25-37(41-42(38)62-46(47,48)61-41)55-28-10-6-8-12-30-57-40(50)4-2/h3-4,13-26H,1-2,5-12,27-30H2
InChIKeyDEGCUMGDUSOMAP-UHFFFAOYSA-N
XLogP9.00
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.84
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate
CID 58776408
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
[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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [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) is [4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(OCCCCCCOC(=O)C=C)c5c4OC(F)(F)O5)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is DEGCUMGDUSOMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F2O14/c1-3-39(49)56-29-11-7-5-9-27-54-34-19-13-31(14-20-34)43(51)58-35-21-15-32(16-22-35)44(52)59-36-23-17-33(18-24-36)45(53)60-38-26-25-37(41-42(38)62-46(47,48)61-41)55-28-10-6-8-12-30-57-40(50)4-2/h3-4,13-26H,1-2,5-12,27-30H2.
What are the key properties of [4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 858.84 g/mol, XLogP of 9.00, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 58776212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).