1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene

C54H76O16 — CID 102529965

IUPAC1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene
SMILESCOCCOCCOCCOc1ccc(C(=C(c2ccc(OCCOCCOCCOC)cc2)c2ccc(OCCOCCOCCOC)cc2)c2ccc(OCCOCCOCCOC)cc2)cc1
InChIInChI=1S/C54H76O16/c1-55-21-25-59-29-33-63-37-41-67-49-13-5-45(6-14-49)53(46-7-15-50(16-8-46)68-42-38-64-34-30-60-26-22-56-2)54(47-9-17-51(18-10-47)69-43-39-65-35-31-61-27-23-57-3)48-11-19-52(20-12-48)70-44-40-66-36-32-62-28-24-58-4/h5-20H,21-44H2,1-4H3
InChIKeyKLQYAGUTEGAOTO-UHFFFAOYSA-N
MW981.19 g/mol
LogP6.93
Rot. Bonds44

About 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene

1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene (PubChem CID 102529965) has the molecular formula C54H76O16 and a molecular weight of 981.19 g/mol. Its IUPAC name is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene
PubChem CID102529965
Molecular FormulaC54H76O16
Molecular Weight981.19 g/mol
Exact Mass980.51
IUPAC Name1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene
SMILESCOCCOCCOCCOc1ccc(C(=C(c2ccc(OCCOCCOCCOC)cc2)c2ccc(OCCOCCOCCOC)cc2)c2ccc(OCCOCCOCCOC)cc2)cc1
InChIInChI=1S/C54H76O16/c1-55-21-25-59-29-33-63-37-41-67-49-13-5-45(6-14-49)53(46-7-15-50(16-8-46)68-42-38-64-34-30-60-26-22-56-2)54(47-9-17-51(18-10-47)69-43-39-65-35-31-61-27-23-57-3)48-11-19-52(20-12-48)70-44-40-66-36-32-62-28-24-58-4/h5-20H,21-44H2,1-4H3
InChIKeyKLQYAGUTEGAOTO-UHFFFAOYSA-N
XLogP6.93
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds44
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.19
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl chloride
CID 141339492
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
N'-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]benzenecarboximidamide
CID 61301378
[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]boronic acid
CID 101488478
ethane;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 154643071
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
4-[[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]methoxy]benzoic acid
CID 102343472
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol
CID 59102227
ethyl 4-[3-(2-methoxyethoxy)propoxy]benzoate
CID 103408920

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene?
The IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene (CID 102529965) is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene.
What is the SMILES notation for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene?
The canonical SMILES for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene is COCCOCCOCCOc1ccc(C(=C(c2ccc(OCCOCCOCCOC)cc2)c2ccc(OCCOCCOCCOC)cc2)c2ccc(OCCOCCOCCOC)cc2)cc1.
What is the InChIKey of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene?
The InChIKey is KLQYAGUTEGAOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76O16/c1-55-21-25-59-29-33-63-37-41-67-49-13-5-45(6-14-49)53(46-7-15-50(16-8-46)68-42-38-64-34-30-60-26-22-56-2)54(47-9-17-51(18-10-47)69-43-39-65-35-31-61-27-23-57-3)48-11-19-52(20-12-48)70-44-40-66-36-32-62-28-24-58-4/h5-20H,21-44H2,1-4H3.
What are the key properties of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene?
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene has a molecular weight of 981.19 g/mol, XLogP of 6.93, 44 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene is sourced from PubChem (CID 102529965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).