[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate

C62H86F4O10 — CID 157289822

IUPAC[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2c(F)c(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCCCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1
InChIInChI=1S/C62H86F4O10/c1-3-53(67)73-47-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-45-71-51-41-37-49(38-42-51)61(69)75-59-55(63)57(65)60(58(66)56(59)64)76-62(70)50-39-43-52(44-40-50)72-46-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-48-74-54(68)4-2/h3-4,37-44H,1-2,5-36,45-48H2
InChIKeyYTSLPTXBWKCFJN-UHFFFAOYSA-N
MW1067.35 g/mol
LogP17.38
Rot. Bonds46

About [2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate

[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate (PubChem CID 157289822) has the molecular formula C62H86F4O10 and a molecular weight of 1067.35 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
PubChem CID157289822
Molecular FormulaC62H86F4O10
Molecular Weight1067.35 g/mol
Exact Mass1066.62
IUPAC Name[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2c(F)c(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCCCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1
InChIInChI=1S/C62H86F4O10/c1-3-53(67)73-47-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-45-71-51-41-37-49(38-42-51)61(69)75-59-55(63)57(65)60(58(66)56(59)64)76-62(70)50-39-43-52(44-40-50)72-46-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-48-74-54(68)4-2/h3-4,37-44H,1-2,5-36,45-48H2
InChIKeyYTSLPTXBWKCFJN-UHFFFAOYSA-N
XLogP17.38
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.35
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2,3,5,6-tetrafluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[2,3,5,6-tetrafluoro-4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;[2,3,5,6-tetrafluoro-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[2,3,5,6-tetrafluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate;[2,3,5,6-tetrafluoro-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158384060
[2,3,5-trifluoro-4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 161125373
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate
CID 158106157
[3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 159737223
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[3,5-difluoro-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158984686
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate (CID 157289822) is [2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate is C=CC(=O)OCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2c(F)c(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCCCCCCCOC(=O)C=C)cc3)c(F)c2F)cc1.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate?
The InChIKey is YTSLPTXBWKCFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H86F4O10/c1-3-53(67)73-47-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-45-71-51-41-37-49(38-42-51)61(69)75-59-55(63)57(65)60(58(66)56(59)64)76-62(70)50-39-43-52(44-40-50)72-46-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-48-74-54(68)4-2/h3-4,37-44H,1-2,5-36,45-48H2.
What are the key properties of [2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate?
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate has a molecular weight of 1067.35 g/mol, XLogP of 17.38, 46 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate is sourced from PubChem (CID 157289822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).