[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate

C52H54O4 — CID 100960860

IUPAC[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(C#Cc3cccc(C#Cc4ccc(OC(=O)c5ccc(CCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C52H54O4/c1-3-5-7-9-11-13-16-41-24-32-47(33-25-41)51(53)55-49-36-28-43(29-37-49)20-22-45-18-15-19-46(40-45)23-21-44-30-38-50(39-31-44)56-52(54)48-34-26-42(27-35-48)17-14-12-10-8-6-4-2/h15,18-19,24-40H,3-14,16-17H2,1-2H3
InChIKeyXDQCGYFDDPSUHQ-UHFFFAOYSA-N
MW743.00 g/mol
LogP12.73
Rot. Bonds18

About [4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate

[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate (PubChem CID 100960860) has the molecular formula C52H54O4 and a molecular weight of 743.00 g/mol. Its IUPAC name is [4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate.

Molecular Properties

Compound Name[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate
PubChem CID100960860
Molecular FormulaC52H54O4
Molecular Weight743.00 g/mol
Exact Mass742.40
IUPAC Name[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(C#Cc3cccc(C#Cc4ccc(OC(=O)c5ccc(CCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C52H54O4/c1-3-5-7-9-11-13-16-41-24-32-47(33-25-41)51(53)55-49-36-28-43(29-37-49)20-22-45-18-15-19-46(40-45)23-21-44-30-38-50(39-31-44)56-52(54)48-34-26-42(27-35-48)17-14-12-10-8-6-4-2/h15,18-19,24-40H,3-14,16-17H2,1-2H3
InChIKeyXDQCGYFDDPSUHQ-UHFFFAOYSA-N
XLogP12.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.00
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[3-[2-[4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 100960859
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate
CID 67827261
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate
CID 19027320
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
phenyl 4-octadecylbenzoate
CID 23321542
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 101018199
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate?
The IUPAC name of [4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate (CID 100960860) is [4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate.
What is the SMILES notation for [4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate?
The canonical SMILES for [4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate is CCCCCCCCc1ccc(C(=O)Oc2ccc(C#Cc3cccc(C#Cc4ccc(OC(=O)c5ccc(CCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate?
The InChIKey is XDQCGYFDDPSUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54O4/c1-3-5-7-9-11-13-16-41-24-32-47(33-25-41)51(53)55-49-36-28-43(29-37-49)20-22-45-18-15-19-46(40-45)23-21-44-30-38-50(39-31-44)56-52(54)48-34-26-42(27-35-48)17-14-12-10-8-6-4-2/h15,18-19,24-40H,3-14,16-17H2,1-2H3.
What are the key properties of [4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate?
[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate has a molecular weight of 743.00 g/mol, XLogP of 12.73, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate is sourced from PubChem (CID 100960860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).