[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate

C47H42F4O16 — CID 58776288

IUPAC[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)c4c3OC(F)(F)O4)c3c2OC(F)(F)O3)cc1
InChIInChI=1S/C47H42F4O16/c1-3-37(52)59-27-11-7-5-9-25-57-30-15-13-29(14-16-30)43(54)62-35-23-22-34(40-41(35)66-47(50,51)65-40)45(56)63-36-24-21-33(39-42(36)67-46(48,49)64-39)44(55)61-32-19-17-31(18-20-32)58-26-10-6-8-12-28-60-38(53)4-2/h3-4,13-24H,1-2,5-12,25-28H2
InChIKeyWHKLYYCEVHPYEL-UHFFFAOYSA-N
MW938.83 g/mol
LogP9.32
Rot. Bonds24

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

[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate (PubChem CID 58776288) has the molecular formula C47H42F4O16 and a molecular weight of 938.83 g/mol. Its IUPAC name is [2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Name[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate
PubChem CID58776288
Molecular FormulaC47H42F4O16
Molecular Weight938.83 g/mol
Exact Mass938.24
IUPAC Name[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)c4c3OC(F)(F)O4)c3c2OC(F)(F)O3)cc1
InChIInChI=1S/C47H42F4O16/c1-3-37(52)59-27-11-7-5-9-25-57-30-15-13-29(14-16-30)43(54)62-35-23-22-34(40-41(35)66-47(50,51)65-40)45(56)63-36-24-21-33(39-42(36)67-46(48,49)64-39)44(55)61-32-19-17-31(18-20-32)58-26-10-6-8-12-28-60-38(53)4-2/h3-4,13-24H,1-2,5-12,25-28H2
InChIKeyWHKLYYCEVHPYEL-UHFFFAOYSA-N
XLogP9.32
TPSA186.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.83
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 [2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate?
The IUPAC name of [2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate (CID 58776288) is [2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for [2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for [2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)c4c3OC(F)(F)O4)c3c2OC(F)(F)O3)cc1.
What is the InChIKey of [2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate?
The InChIKey is WHKLYYCEVHPYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42F4O16/c1-3-37(52)59-27-11-7-5-9-25-57-30-15-13-29(14-16-30)43(54)62-35-23-22-34(40-41(35)66-47(50,51)65-40)45(56)63-36-24-21-33(39-42(36)67-46(48,49)64-39)44(55)61-32-19-17-31(18-20-32)58-26-10-6-8-12-28-60-38(53)4-2/h3-4,13-24H,1-2,5-12,25-28H2.
What are the key properties of [2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate?
[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate has a molecular weight of 938.83 g/mol, XLogP of 9.32, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonyl-1,3-benzodioxol-4-yl] 2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 58776288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).