[3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol

C45H48O9 — CID 101241256

IUPAC[3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol
SMILESC=Cc1ccc(COc2ccc(OCCOCCOc3cc(CO)cc(OCCOCCOc4ccc(OCc5ccc(C=C)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C45H48O9/c1-3-35-5-9-37(10-6-35)33-53-42-17-13-40(14-18-42)49-25-21-47-23-27-51-44-29-39(32-46)30-45(31-44)52-28-24-48-22-26-50-41-15-19-43(20-16-41)54-34-38-11-7-36(4-2)8-12-38/h3-20,29-31,46H,1-2,21-28,32-34H2
InChIKeyIDGDJYPOVWSNBU-UHFFFAOYSA-N
MW732.87 g/mol
LogP8.57
Rot. Bonds25

About [3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol

[3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol (PubChem CID 101241256) has the molecular formula C45H48O9 and a molecular weight of 732.87 g/mol. Its IUPAC name is [3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol.

Molecular Properties

Compound Name[3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol
PubChem CID101241256
Molecular FormulaC45H48O9
Molecular Weight732.87 g/mol
Exact Mass732.33
IUPAC Name[3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol
SMILESC=Cc1ccc(COc2ccc(OCCOCCOc3cc(CO)cc(OCCOCCOc4ccc(OCc5ccc(C=C)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C45H48O9/c1-3-35-5-9-37(10-6-35)33-53-42-17-13-40(14-18-42)49-25-21-47-23-27-51-44-29-39(32-46)30-45(31-44)52-28-24-48-22-26-50-41-15-19-43(20-16-41)54-34-38-11-7-36(4-2)8-12-38/h3-20,29-31,46H,1-2,21-28,32-34H2
InChIKeyIDGDJYPOVWSNBU-UHFFFAOYSA-N
XLogP8.57
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.87
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]-5-[[4-[tris[4-[[3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methoxy]phenyl]methyl]phenoxy]methyl]benzene
CID 101332867
[4-[(4-ethenylphenyl)methoxy]phenyl]methanol
CID 19105443
1-ethenyl-4-[2-[2-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzene
CID 10550369
1-(bromomethyl)-4-[(4-ethenylphenyl)methoxy]benzene
CID 4686859
[4-[(4-ethenylphenyl)methoxy]phenyl] thiohypoiodite
CID 132547089
1-ethenyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 163602291
[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 15385707
1-ethenyl-4-[(4-methylphenoxy)methyl]benzene;N-methylmethanimine
CID 145260573
[3,5-bis[[3,5-bis[[3,5-bis(2-methoxyethoxymethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methanol
CID 10796614
1-ethenyl-4-(methylperoxymethyl)benzene;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 89264123
5-ethenyl-2-[2-[2-(4-ethenylphenoxy)ethoxy]ethoxy]-1,3-dimethoxybenzene
CID 11291660
1-ethenyl-4-[6-(4-ethenylphenoxy)hexoxy]benzene
CID 66919086

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol?
The IUPAC name of [3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol (CID 101241256) is [3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol.
What is the SMILES notation for [3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol?
The canonical SMILES for [3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol is C=Cc1ccc(COc2ccc(OCCOCCOc3cc(CO)cc(OCCOCCOc4ccc(OCc5ccc(C=C)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol?
The InChIKey is IDGDJYPOVWSNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48O9/c1-3-35-5-9-37(10-6-35)33-53-42-17-13-40(14-18-42)49-25-21-47-23-27-51-44-29-39(32-46)30-45(31-44)52-28-24-48-22-26-50-41-15-19-43(20-16-41)54-34-38-11-7-36(4-2)8-12-38/h3-20,29-31,46H,1-2,21-28,32-34H2.
What are the key properties of [3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol?
[3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol has a molecular weight of 732.87 g/mol, XLogP of 8.57, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[2-[2-[4-[(4-ethenylphenyl)methoxy]phenoxy]ethoxy]ethoxy]phenyl]methanol is sourced from PubChem (CID 101241256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).