[4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate

C41H40F4O14 — CID 58776270

IUPAC[4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)c4c3OC(F)(F)O4)c(C)c2)c2c1OC(F)(F)O2
InChIInChI=1S/C41H40F4O14/c1-4-32(46)52-22-12-8-6-10-20-50-30-18-15-27(34-36(30)58-40(42,43)56-34)38(48)54-26-14-17-29(25(3)24-26)55-39(49)28-16-19-31(37-35(28)57-41(44,45)59-37)51-21-11-7-9-13-23-53-33(47)5-2/h4-5,14-19,24H,1-2,6-13,20-23H2,3H3
InChIKeyPRDKQWGMHPXOMI-UHFFFAOYSA-N
MW832.75 g/mol
LogP8.41
Rot. Bonds22

About [4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate

[4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate (PubChem CID 58776270) has the molecular formula C41H40F4O14 and a molecular weight of 832.75 g/mol. Its IUPAC name is [4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Name[4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate
PubChem CID58776270
Molecular FormulaC41H40F4O14
Molecular Weight832.75 g/mol
Exact Mass832.24
IUPAC Name[4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)c4c3OC(F)(F)O4)c(C)c2)c2c1OC(F)(F)O2
InChIInChI=1S/C41H40F4O14/c1-4-32(46)52-22-12-8-6-10-20-50-30-18-15-27(34-36(30)58-40(42,43)56-34)38(48)54-26-14-17-29(25(3)24-26)55-39(49)28-16-19-31(37-35(28)57-41(44,45)59-37)51-21-11-7-9-13-23-53-33(47)5-2/h4-5,14-19,24H,1-2,6-13,20-23H2,3H3
InChIKeyPRDKQWGMHPXOMI-UHFFFAOYSA-N
XLogP8.41
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.75
LogP ≤ 58.41
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 [4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate?
The IUPAC name of [4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate (CID 58776270) is [4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for [4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for [4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)c4c3OC(F)(F)O4)c(C)c2)c2c1OC(F)(F)O2.
What is the InChIKey of [4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate?
The InChIKey is PRDKQWGMHPXOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F4O14/c1-4-32(46)52-22-12-8-6-10-20-50-30-18-15-27(34-36(30)58-40(42,43)56-34)38(48)54-26-14-17-29(25(3)24-26)55-39(49)28-16-19-31(37-35(28)57-41(44,45)59-37)51-21-11-7-9-13-23-53-33(47)5-2/h4-5,14-19,24H,1-2,6-13,20-23H2,3H3.
What are the key properties of [4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate?
[4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate has a molecular weight of 832.75 g/mol, XLogP of 8.41, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carbonyl]oxy-3-methylphenyl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 58776270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).