1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene

C48H50O4 — CID 21365402

IUPAC1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene
SMILESC=COc1cc(C)c(C(c2ccc(C(c3cc(C)c(OC=C)cc3C)c3cc(C)c(OC=C)cc3C)cc2)c2cc(C)c(OC=C)cc2C)cc1C
InChIInChI=1S/C48H50O4/c1-13-49-43-25-29(5)39(21-33(43)9)47(40-22-34(10)44(50-14-2)26-30(40)6)37-17-19-38(20-18-37)48(41-23-35(11)45(51-15-3)27-31(41)7)42-24-36(12)46(52-16-4)28-32(42)8/h13-28,47-48H,1-4H2,5-12H3
InChIKeyUBFFWBNZZHIIAC-UHFFFAOYSA-N
MW690.92 g/mol
LogP12.60
Rot. Bonds14

About 1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene

1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene (PubChem CID 21365402) has the molecular formula C48H50O4 and a molecular weight of 690.92 g/mol. Its IUPAC name is 1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene
PubChem CID21365402
Molecular FormulaC48H50O4
Molecular Weight690.92 g/mol
Exact Mass690.37
IUPAC Name1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene
SMILESC=COc1cc(C)c(C(c2ccc(C(c3cc(C)c(OC=C)cc3C)c3cc(C)c(OC=C)cc3C)cc2)c2cc(C)c(OC=C)cc2C)cc1C
InChIInChI=1S/C48H50O4/c1-13-49-43-25-29(5)39(21-33(43)9)47(40-22-34(10)44(50-14-2)26-30(40)6)37-17-19-38(20-18-37)48(41-23-35(11)45(51-15-3)27-31(41)7)42-24-36(12)46(52-16-4)28-32(42)8/h13-28,47-48H,1-4H2,5-12H3
InChIKeyUBFFWBNZZHIIAC-UHFFFAOYSA-N
XLogP12.60
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene?
The IUPAC name of 1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene (CID 21365402) is 1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene.
What is the SMILES notation for 1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene?
The canonical SMILES for 1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene is C=COc1cc(C)c(C(c2ccc(C(c3cc(C)c(OC=C)cc3C)c3cc(C)c(OC=C)cc3C)cc2)c2cc(C)c(OC=C)cc2C)cc1C.
What is the InChIKey of 1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene?
The InChIKey is UBFFWBNZZHIIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50O4/c1-13-49-43-25-29(5)39(21-33(43)9)47(40-22-34(10)44(50-14-2)26-30(40)6)37-17-19-38(20-18-37)48(41-23-35(11)45(51-15-3)27-31(41)7)42-24-36(12)46(52-16-4)28-32(42)8/h13-28,47-48H,1-4H2,5-12H3.
What are the key properties of 1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene?
1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene has a molecular weight of 690.92 g/mol, XLogP of 12.60, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[bis(4-ethenoxy-2,5-dimethylphenyl)methyl]phenyl]-(4-ethenoxy-2,5-dimethylphenyl)methyl]-4-ethenoxy-2,5-dimethylbenzene is sourced from PubChem (CID 21365402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).