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

C42H34F4O14 — CID 58776426

IUPAC[7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)c4c3OC(F)(F)O4)c3c2OC(F)(F)O3)cc1
InChIInChI=1S/C42H34F4O14/c1-3-33(47)53-23-7-5-21-51-27-13-9-25(10-14-27)39(49)55-31-19-17-29(35-37(31)59-41(43,44)57-35)30-18-20-32(38-36(30)58-42(45,46)60-38)56-40(50)26-11-15-28(16-12-26)52-22-6-8-24-54-34(48)4-2/h3-4,9-20H,1-2,5-8,21-24H2
InChIKeyJNRRHQHRYMHLMS-UHFFFAOYSA-N
MW838.71 g/mol
LogP8.21
Rot. Bonds19

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

[7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 58776426) has the molecular formula C42H34F4O14 and a molecular weight of 838.71 g/mol. Its IUPAC name is [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID58776426
Molecular FormulaC42H34F4O14
Molecular Weight838.71 g/mol
Exact Mass838.19
IUPAC Name[7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)c4c3OC(F)(F)O4)c3c2OC(F)(F)O3)cc1
InChIInChI=1S/C42H34F4O14/c1-3-33(47)53-23-7-5-21-51-27-13-9-25(10-14-27)39(49)55-31-19-17-29(35-37(31)59-41(43,44)57-35)30-18-20-32(38-36(30)58-42(45,46)60-38)56-40(50)26-11-15-28(16-12-26)52-22-6-8-24-54-34(48)4-2/h3-4,9-20H,1-2,5-8,21-24H2
InChIKeyJNRRHQHRYMHLMS-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'}

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Frequently Asked Questions

What is the IUPAC name of [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 58776426) is [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)c4c3OC(F)(F)O4)c3c2OC(F)(F)O3)cc1.
What is the InChIKey of [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is JNRRHQHRYMHLMS-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)55-31-19-17-29(35-37(31)59-41(43,44)57-35)30-18-20-32(38-36(30)58-42(45,46)60-38)56-40(50)26-11-15-28(16-12-26)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 [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl] 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 [7-[2,2-difluoro-7-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-1,3-benzodioxol-4-yl]-2,2-difluoro-1,3-benzodioxol-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 58776426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).