2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene

C55H88O3 — CID 150766167

IUPAC2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCCCCCCCCCC)c(OC)c3)cc2)cc1
InChIInChI=1S/C55H88O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-46-57-53-43-40-50(41-44-53)49-36-38-51(39-37-49)52-42-45-54(55(48-52)56-3)58-47-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-45,48H,4-35,46-47H2,1-3H3
InChIKeyJYWKVMSHVZCUTH-UHFFFAOYSA-N
MW797.31 g/mol
LogP18.31
Rot. Bonds39

About 2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene

2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene (PubChem CID 150766167) has the molecular formula C55H88O3 and a molecular weight of 797.31 g/mol. Its IUPAC name is 2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene.

Molecular Properties

Compound Name2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
PubChem CID150766167
Molecular FormulaC55H88O3
Molecular Weight797.31 g/mol
Exact Mass796.67
IUPAC Name2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCCCCCCCCCC)c(OC)c3)cc2)cc1
InChIInChI=1S/C55H88O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-46-57-53-43-40-50(41-44-53)49-36-38-51(39-37-49)52-42-45-54(55(48-52)56-3)58-47-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-45,48H,4-35,46-47H2,1-3H3
InChIKeyJYWKVMSHVZCUTH-UHFFFAOYSA-N
XLogP18.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.31
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium
CID 101029949
4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102454980
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979
2-[4-[4-[3,5-bis[4-[4-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxybutoxy]phenyl]phenyl]phenoxy]butoxy]-3,6,7,10,11-pentahexoxytriphenylene
CID 122385356
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2-[2-methoxy-4-(4-methoxyphenyl)phenoxy]ethanol
CID 145389562

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene?
The IUPAC name of 2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene (CID 150766167) is 2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene.
What is the SMILES notation for 2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene?
The canonical SMILES for 2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene is CCCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCCCCCCCCCC)c(OC)c3)cc2)cc1.
What is the InChIKey of 2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene?
The InChIKey is JYWKVMSHVZCUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H88O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-46-57-53-43-40-50(41-44-53)49-36-38-51(39-37-49)52-42-45-54(55(48-52)56-3)58-47-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-45,48H,4-35,46-47H2,1-3H3.
What are the key properties of 2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene?
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene has a molecular weight of 797.31 g/mol, XLogP of 18.31, 39 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene is sourced from PubChem (CID 150766167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).