[3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate

C52H56F2O6 — CID 101351027

IUPAC[3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate
SMILESCCCCCCCCOc1ccc(/C=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=C/c5ccc(OCCCCCCCC)c(F)c5)cc4)c3)cc2)cc1F
InChIInChI=1S/C52H56F2O6/c1-3-5-7-9-11-13-34-57-49-32-26-41(36-47(49)53)20-18-39-22-28-43(29-23-39)51(55)59-45-16-15-17-46(38-45)60-52(56)44-30-24-40(25-31-44)19-21-42-27-33-50(48(54)37-42)58-35-14-12-10-8-6-4-2/h15-33,36-38H,3-14,34-35H2,1-2H3/b20-18+,21-19+
InChIKeyOADSJWLUDUUQHR-FRCMOREXSA-N
MW815.01 g/mol
LogP14.22
Rot. Bonds24

About [3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate

[3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate (PubChem CID 101351027) has the molecular formula C52H56F2O6 and a molecular weight of 815.01 g/mol. Its IUPAC name is [3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate.

Molecular Properties

Compound Name[3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate
PubChem CID101351027
Molecular FormulaC52H56F2O6
Molecular Weight815.01 g/mol
Exact Mass814.40
IUPAC Name[3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate
SMILESCCCCCCCCOc1ccc(/C=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=C/c5ccc(OCCCCCCCC)c(F)c5)cc4)c3)cc2)cc1F
InChIInChI=1S/C52H56F2O6/c1-3-5-7-9-11-13-34-57-49-32-26-41(36-47(49)53)20-18-39-22-28-43(29-23-39)51(55)59-45-16-15-17-46(38-45)60-52(56)44-30-24-40(25-31-44)19-21-42-27-33-50(48(54)37-42)58-35-14-12-10-8-6-4-2/h15-33,36-38H,3-14,34-35H2,1-2H3/b20-18+,21-19+
InChIKeyOADSJWLUDUUQHR-FRCMOREXSA-N
XLogP14.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.01
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-tridecoxyphenyl)ethenyl]benzoate
CID 101351033
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102216477
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate
CID 102149220
[4-[3-[4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl]phenyl] 4-[(3-fluoro-4-octoxyphenyl)iminomethyl]benzoate
CID 101127777
[4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate
CID 102274779
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate
CID 101353953
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate?
The IUPAC name of [3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate (CID 101351027) is [3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate.
What is the SMILES notation for [3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate?
The canonical SMILES for [3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate is CCCCCCCCOc1ccc(/C=C/c2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(/C=C/c5ccc(OCCCCCCCC)c(F)c5)cc4)c3)cc2)cc1F.
What is the InChIKey of [3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate?
The InChIKey is OADSJWLUDUUQHR-FRCMOREXSA-N. The full InChI is InChI=1S/C52H56F2O6/c1-3-5-7-9-11-13-34-57-49-32-26-41(36-47(49)53)20-18-39-22-28-43(29-23-39)51(55)59-45-16-15-17-46(38-45)60-52(56)44-30-24-40(25-31-44)19-21-42-27-33-50(48(54)37-42)58-35-14-12-10-8-6-4-2/h15-33,36-38H,3-14,34-35H2,1-2H3/b20-18+,21-19+.
What are the key properties of [3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate?
[3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate has a molecular weight of 815.01 g/mol, XLogP of 14.22, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoyl]oxyphenyl] 4-[(E)-2-(3-fluoro-4-octoxyphenyl)ethenyl]benzoate is sourced from PubChem (CID 101351027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).