[4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C42H34F4O14 — CID 58776265

IUPAC[4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OCCCCOC(=O)C=C)c5c4OC(F)(F)O5)c4c3OC(F)(F)O4)cc2)cc1
InChIInChI=1S/C42H34F4O14/c1-3-33(47)53-23-7-5-21-51-27-13-9-25(10-14-27)39(49)55-28-15-11-26(12-16-28)40(50)56-32-20-18-30(36-38(32)60-42(45,46)58-36)29-17-19-31(37-35(29)57-41(43,44)59-37)52-22-6-8-24-54-34(48)4-2/h3-4,9-20H,1-2,5-8,21-24H2
InChIKeyGIQCEGOJWOCATG-UHFFFAOYSA-N
MW838.71 g/mol
LogP8.21
Rot. Bonds19

About [4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 58776265) has the molecular formula C42H34F4O14 and a molecular weight of 838.71 g/mol. Its IUPAC name is [4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID58776265
Molecular FormulaC42H34F4O14
Molecular Weight838.71 g/mol
Exact Mass838.19
IUPAC Name[4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OCCCCOC(=O)C=C)c5c4OC(F)(F)O5)c4c3OC(F)(F)O4)cc2)cc1
InChIInChI=1S/C42H34F4O14/c1-3-33(47)53-23-7-5-21-51-27-13-9-25(10-14-27)39(49)55-28-15-11-26(12-16-28)40(50)56-32-20-18-30(36-38(32)60-42(45,46)58-36)29-17-19-31(37-35(29)57-41(43,44)59-37)52-22-6-8-24-54-34(48)4-2/h3-4,9-20H,1-2,5-8,21-24H2
InChIKeyGIQCEGOJWOCATG-UHFFFAOYSA-N
XLogP8.21
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.71
LogP ≤ 58.21
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'}

Analyze [4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 58776265) is [4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OCCCCOC(=O)C=C)c5c4OC(F)(F)O5)c4c3OC(F)(F)O4)cc2)cc1.
What is the InChIKey of [4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is GIQCEGOJWOCATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F4O14/c1-3-33(47)53-23-7-5-21-51-27-13-9-25(10-14-27)39(49)55-28-15-11-26(12-16-28)40(50)56-32-20-18-30(36-38(32)60-42(45,46)58-36)29-17-19-31(37-35(29)57-41(43,44)59-37)52-22-6-8-24-54-34(48)4-2/h3-4,9-20H,1-2,5-8,21-24H2.
What are the key properties of [4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 838.71 g/mol, XLogP of 8.21, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 58776265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).