1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one

C76H96O21Si — CID 87667975

IUPAC1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(C(OCCOCCO[Si](C)(OCCOCCOC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)OCCOCCOC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C76H96O21Si/c1-71(2,83)65(77)56-26-14-50(15-27-56)62(51-16-28-57(29-17-51)66(78)72(3,4)84)92-44-38-89-41-47-95-98(13,96-48-42-90-39-45-93-63(52-18-30-58(31-19-52)67(79)73(5,6)85)53-20-32-59(33-21-53)68(80)74(7,8)86)97-49-43-91-40-46-94-64(54-22-34-60(35-23-54)69(81)75(9,10)87)55-24-36-61(37-25-55)70(82)76(11,12)88/h14-37,62-64,83-88H,38-49H2,1-13H3
InChIKeyUVEOAQVBVLFRMQ-UHFFFAOYSA-N
MW1373.67 g/mol
LogP9.79
Rot. Bonds42

About 1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one

1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 87667975) has the molecular formula C76H96O21Si and a molecular weight of 1373.67 g/mol. Its IUPAC name is 1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
PubChem CID87667975
Molecular FormulaC76H96O21Si
Molecular Weight1373.67 g/mol
Exact Mass1372.62
IUPAC Name1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(C(OCCOCCO[Si](C)(OCCOCCOC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)OCCOCCOC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C76H96O21Si/c1-71(2,83)65(77)56-26-14-50(15-27-56)62(51-16-28-57(29-17-51)66(78)72(3,4)84)92-44-38-89-41-47-95-98(13,96-48-42-90-39-45-93-63(52-18-30-58(31-19-52)67(79)73(5,6)85)53-20-32-59(33-21-53)68(80)74(7,8)86)97-49-43-91-40-46-94-64(54-22-34-60(35-23-54)69(81)75(9,10)87)55-24-36-61(37-25-55)70(82)76(11,12)88/h14-37,62-64,83-88H,38-49H2,1-13H3
InChIKeyUVEOAQVBVLFRMQ-UHFFFAOYSA-N
XLogP9.79
TPSA306.87 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds42
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001373.67
LogP ≤ 59.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Related Compounds

1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87667241
1-[4-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69040394
1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87666836
2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69038874
1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 87667312
2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69039591
2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]-triethylsilyloxymethyl]phenyl]-2-methylpropan-1-one
CID 69038350
1-[4-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69039598
1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 143790925
2-hydroxy-1-[4-[2-[2-[2-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-2-methylpropan-1-one
CID 68740379
2-hydroxy-1-[4-[1-[4-(2-hydroxy-2-methylpropanoyl)phenyl]propyl]phenyl]-2-methylpropan-1-one
CID 173118235
1-[4-[[3-[2,3-bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy]-2-hydroxypropoxy]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87667718

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one (CID 87667975) is 1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)c1ccc(C(OCCOCCO[Si](C)(OCCOCCOC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)OCCOCCOC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)cc1.
What is the InChIKey of 1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is UVEOAQVBVLFRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H96O21Si/c1-71(2,83)65(77)56-26-14-50(15-27-56)62(51-16-28-57(29-17-51)66(78)72(3,4)84)92-44-38-89-41-47-95-98(13,96-48-42-90-39-45-93-63(52-18-30-58(31-19-52)67(79)73(5,6)85)53-20-32-59(33-21-53)68(80)74(7,8)86)97-49-43-91-40-46-94-64(54-22-34-60(35-23-54)69(81)75(9,10)87)55-24-36-61(37-25-55)70(82)76(11,12)88/h14-37,62-64,83-88H,38-49H2,1-13H3.
What are the key properties of 1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 1373.67 g/mol, XLogP of 9.79, 42 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[bis[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]-methylsilyl]oxyethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 87667975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).