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

C46H42F4O14 — CID 58776237

IUPAC[2,2-difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)c5c4OC(F)(F)O5)c4c3OC(F)(F)O4)cc2)cc1
InChIInChI=1S/C46H42F4O14/c1-3-37(51)57-27-11-7-5-9-25-55-32-19-17-30(18-20-32)29-13-15-31(16-14-29)43(53)59-35-23-24-36(42-41(35)63-46(49,50)64-42)60-44(54)33-21-22-34(40-39(33)61-45(47,48)62-40)56-26-10-6-8-12-28-58-38(52)4-2/h3-4,13-24H,1-2,5-12,25-28H2
InChIKeyNUERPPNDBVXMLT-UHFFFAOYSA-N
MW894.82 g/mol
LogP9.77
Rot. Bonds23

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

[2,2-difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate (PubChem CID 58776237) has the molecular formula C46H42F4O14 and a molecular weight of 894.82 g/mol. Its IUPAC name is [2,2-difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Name[2,2-difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate
PubChem CID58776237
Molecular FormulaC46H42F4O14
Molecular Weight894.82 g/mol
Exact Mass894.25
IUPAC Name[2,2-difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)c5c4OC(F)(F)O5)c4c3OC(F)(F)O4)cc2)cc1
InChIInChI=1S/C46H42F4O14/c1-3-37(51)57-27-11-7-5-9-25-55-32-19-17-30(18-20-32)29-13-15-31(16-14-29)43(53)59-35-23-24-36(42-41(35)63-46(49,50)64-42)60-44(54)33-21-22-34(40-39(33)61-45(47,48)62-40)56-26-10-6-8-12-28-58-38(52)4-2/h3-4,13-24H,1-2,5-12,25-28H2
InChIKeyNUERPPNDBVXMLT-UHFFFAOYSA-N
XLogP9.77
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.82
LogP ≤ 59.77
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 [2,2-difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate?
The IUPAC name of [2,2-difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate (CID 58776237) is [2,2-difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for [2,2-difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for [2,2-difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate is C=CC(=O)OCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)c5c4OC(F)(F)O5)c4c3OC(F)(F)O4)cc2)cc1.
What is the InChIKey of [2,2-difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate?
The InChIKey is NUERPPNDBVXMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42F4O14/c1-3-37(51)57-27-11-7-5-9-25-55-32-19-17-30(18-20-32)29-13-15-31(16-14-29)43(53)59-35-23-24-36(42-41(35)63-46(49,50)64-42)60-44(54)33-21-22-34(40-39(33)61-45(47,48)62-40)56-26-10-6-8-12-28-58-38(52)4-2/h3-4,13-24H,1-2,5-12,25-28H2.
What are the key properties of [2,2-difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate?
[2,2-difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate has a molecular weight of 894.82 g/mol, XLogP of 9.77, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]oxy-1,3-benzodioxol-4-yl] 2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 58776237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).