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

C57H44F2O16 — CID 58776445

IUPAC[2,2-difluoro-7-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxy-1,3-benzodioxol-4-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)Oc4ccc(OC(=O)c5ccc6cc(OC(=O)c7ccc(OCCCCOC(=O)C=C)cc7)ccc6c5)c5c4OC(F)(F)O5)ccc3c2)cc1
InChIInChI=1S/C57H44F2O16/c1-3-49(60)68-29-7-5-27-66-43-19-13-35(14-20-43)53(62)70-45-23-17-37-31-41(11-9-39(37)33-45)55(64)72-47-25-26-48(52-51(47)74-57(58,59)75-52)73-56(65)42-12-10-40-34-46(24-18-38(40)32-42)71-54(63)36-15-21-44(22-16-36)67-28-6-8-30-69-50(61)4-2/h3-4,9-26,31-34H,1-2,5-8,27-30H2
InChIKeyRAQMVELIESXBOE-UHFFFAOYSA-N
MW1022.96 g/mol
LogP10.97
Rot. Bonds22

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

[2,2-difluoro-7-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxy-1,3-benzodioxol-4-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate (PubChem CID 58776445) has the molecular formula C57H44F2O16 and a molecular weight of 1022.96 g/mol. Its IUPAC name is [2,2-difluoro-7-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxy-1,3-benzodioxol-4-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2,2-difluoro-7-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxy-1,3-benzodioxol-4-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate
PubChem CID58776445
Molecular FormulaC57H44F2O16
Molecular Weight1022.96 g/mol
Exact Mass1022.26
IUPAC Name[2,2-difluoro-7-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxy-1,3-benzodioxol-4-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)Oc4ccc(OC(=O)c5ccc6cc(OC(=O)c7ccc(OCCCCOC(=O)C=C)cc7)ccc6c5)c5c4OC(F)(F)O5)ccc3c2)cc1
InChIInChI=1S/C57H44F2O16/c1-3-49(60)68-29-7-5-27-66-43-19-13-35(14-20-43)53(62)70-45-23-17-37-31-41(11-9-39(37)33-45)55(64)72-47-25-26-48(52-51(47)74-57(58,59)75-52)73-56(65)42-12-10-40-34-46(24-18-38(40)32-42)71-54(63)36-15-21-44(22-16-36)67-28-6-8-30-69-50(61)4-2/h3-4,9-26,31-34H,1-2,5-8,27-30H2
InChIKeyRAQMVELIESXBOE-UHFFFAOYSA-N
XLogP10.97
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.96
LogP ≤ 510.97
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-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxy-1,3-benzodioxol-4-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate?
The IUPAC name of [2,2-difluoro-7-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxy-1,3-benzodioxol-4-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate (CID 58776445) is [2,2-difluoro-7-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxy-1,3-benzodioxol-4-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate.
What is the SMILES notation for [2,2-difluoro-7-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxy-1,3-benzodioxol-4-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate?
The canonical SMILES for [2,2-difluoro-7-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxy-1,3-benzodioxol-4-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)Oc4ccc(OC(=O)c5ccc6cc(OC(=O)c7ccc(OCCCCOC(=O)C=C)cc7)ccc6c5)c5c4OC(F)(F)O5)ccc3c2)cc1.
What is the InChIKey of [2,2-difluoro-7-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxy-1,3-benzodioxol-4-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate?
The InChIKey is RAQMVELIESXBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44F2O16/c1-3-49(60)68-29-7-5-27-66-43-19-13-35(14-20-43)53(62)70-45-23-17-37-31-41(11-9-39(37)33-45)55(64)72-47-25-26-48(52-51(47)74-57(58,59)75-52)73-56(65)42-12-10-40-34-46(24-18-38(40)32-42)71-54(63)36-15-21-44(22-16-36)67-28-6-8-30-69-50(61)4-2/h3-4,9-26,31-34H,1-2,5-8,27-30H2.
What are the key properties of [2,2-difluoro-7-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxy-1,3-benzodioxol-4-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate?
[2,2-difluoro-7-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxy-1,3-benzodioxol-4-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate has a molecular weight of 1022.96 g/mol, XLogP of 10.97, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-7-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxy-1,3-benzodioxol-4-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 58776445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).