[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate

C50H38F4O14 — CID 58776276

IUPAC[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCOc1ccc(OC(=O)c2ccc3cc(-c4ccc5cc(C(=O)Oc6ccc(OCCCCOC(=O)C=C)c7c6OC(F)(F)O7)ccc5c4)ccc3c2)c2c1OC(F)(F)O2
InChIInChI=1S/C50H38F4O14/c1-3-41(55)61-23-7-5-21-59-37-17-19-39(45-43(37)65-49(51,52)67-45)63-47(57)35-15-13-31-25-29(9-11-33(31)27-35)30-10-12-34-28-36(16-14-32(34)26-30)48(58)64-40-20-18-38(44-46(40)68-50(53,54)66-44)60-22-6-8-24-62-42(56)4-2/h3-4,9-20,25-28H,1-2,5-8,21-24H2
InChIKeyJIQSWVCVCBDRMD-UHFFFAOYSA-N
MW938.83 g/mol
LogP10.52
Rot. Bonds19

About [2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate

[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate (PubChem CID 58776276) has the molecular formula C50H38F4O14 and a molecular weight of 938.83 g/mol. Its IUPAC name is [2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate
PubChem CID58776276
Molecular FormulaC50H38F4O14
Molecular Weight938.83 g/mol
Exact Mass938.22
IUPAC Name[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCOc1ccc(OC(=O)c2ccc3cc(-c4ccc5cc(C(=O)Oc6ccc(OCCCCOC(=O)C=C)c7c6OC(F)(F)O7)ccc5c4)ccc3c2)c2c1OC(F)(F)O2
InChIInChI=1S/C50H38F4O14/c1-3-41(55)61-23-7-5-21-59-37-17-19-39(45-43(37)65-49(51,52)67-45)63-47(57)35-15-13-31-25-29(9-11-33(31)27-35)30-10-12-34-28-36(16-14-32(34)26-30)48(58)64-40-20-18-38(44-46(40)68-50(53,54)66-44)60-22-6-8-24-62-42(56)4-2/h3-4,9-20,25-28H,1-2,5-8,21-24H2
InChIKeyJIQSWVCVCBDRMD-UHFFFAOYSA-N
XLogP10.52
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.83
LogP ≤ 510.52
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 [2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate?
The IUPAC name of [2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate (CID 58776276) is [2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate.
What is the SMILES notation for [2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate?
The canonical SMILES for [2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate is C=CC(=O)OCCCCOc1ccc(OC(=O)c2ccc3cc(-c4ccc5cc(C(=O)Oc6ccc(OCCCCOC(=O)C=C)c7c6OC(F)(F)O7)ccc5c4)ccc3c2)c2c1OC(F)(F)O2.
What is the InChIKey of [2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate?
The InChIKey is JIQSWVCVCBDRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38F4O14/c1-3-41(55)61-23-7-5-21-59-37-17-19-39(45-43(37)65-49(51,52)67-45)63-47(57)35-15-13-31-25-29(9-11-33(31)27-35)30-10-12-34-28-36(16-14-32(34)26-30)48(58)64-40-20-18-38(44-46(40)68-50(53,54)66-44)60-22-6-8-24-62-42(56)4-2/h3-4,9-20,25-28H,1-2,5-8,21-24H2.
What are the key properties of [2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate?
[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate has a molecular weight of 938.83 g/mol, XLogP of 10.52, 19 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-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl] 6-[6-[[2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 58776276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).