(4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate

C109H156O16Si4 — CID 101015178

IUPAC(4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate
SMILESCOc1ccc(OC(=O)c2ccc(OCCCCCCCCCCC[Si](C)(C)C([Si](C)(C)CCCCCCCCCCCOc3ccc(C(=O)Oc4ccc(OC)cc4)cc3)([Si](C)(C)CCCCCCCCCCCOc3ccc(C(=O)Oc4ccc(OC)cc4)cc3)[Si](C)(C)CCCCCCCCCCCOc3ccc(C(=O)Oc4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C109H156O16Si4/c1-114-93-65-73-101(74-66-93)122-105(110)89-49-57-97(58-50-89)118-81-41-33-25-17-13-21-29-37-45-85-126(5,6)109(127(7,8)86-46-38-30-22-14-18-26-34-42-82-119-98-59-51-90(52-60-98)106(111)123-102-75-67-94(115-2)68-76-102,128(9,10)87-47-39-31-23-15-19-27-35-43-83-120-99-61-53-91(54-62-99)107(112)124-103-77-69-95(116-3)70-78-103)129(11,12)88-48-40-32-24-16-20-28-36-44-84-121-100-63-55-92(56-64-100)108(113)125-104-79-71-96(117-4)72-80-104/h49-80H,13-48,81-88H2,1-12H3
InChIKeySOVDNFLSXPEIRU-UHFFFAOYSA-N
MW1834.77 g/mol
LogP30.45
Rot. Bonds68

About (4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate

(4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate (PubChem CID 101015178) has the molecular formula C109H156O16Si4 and a molecular weight of 1834.77 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate
PubChem CID101015178
Molecular FormulaC109H156O16Si4
Molecular Weight1834.77 g/mol
Exact Mass1833.05
IUPAC Name(4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate
SMILESCOc1ccc(OC(=O)c2ccc(OCCCCCCCCCCC[Si](C)(C)C([Si](C)(C)CCCCCCCCCCCOc3ccc(C(=O)Oc4ccc(OC)cc4)cc3)([Si](C)(C)CCCCCCCCCCCOc3ccc(C(=O)Oc4ccc(OC)cc4)cc3)[Si](C)(C)CCCCCCCCCCCOc3ccc(C(=O)Oc4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C109H156O16Si4/c1-114-93-65-73-101(74-66-93)122-105(110)89-49-57-97(58-50-89)118-81-41-33-25-17-13-21-29-37-45-85-126(5,6)109(127(7,8)86-46-38-30-22-14-18-26-34-42-82-119-98-59-51-90(52-60-98)106(111)123-102-75-67-94(115-2)68-76-102,128(9,10)87-47-39-31-23-15-19-27-35-43-83-120-99-61-53-91(54-62-99)107(112)124-103-77-69-95(116-3)70-78-103)129(11,12)88-48-40-32-24-16-20-28-36-44-84-121-100-63-55-92(56-64-100)108(113)125-104-79-71-96(117-4)72-80-104/h49-80H,13-48,81-88H2,1-12H3
InChIKeySOVDNFLSXPEIRU-UHFFFAOYSA-N
XLogP30.45
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds68
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.77
LogP ≤ 530.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate with MolForge

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Related Compounds

(4-methoxyphenyl) 4-[6-[dimethoxy(methyl)silyl]hexoxy]benzoate
CID 101407909
(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359
(4-methoxyphenyl) 4-[3-[dihydroxy(methyl)silyl]propoxy]benzoate
CID 100957753
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
(4-propoxyphenyl) 4-(5-trimethylsilylpentoxy)benzoate
CID 14847881
[4-[8-[dihydroxy(methyl)silyl]octoxy]phenyl] 4-hexoxybenzoate
CID 177406775
[4-[11-[ethyl(dimethyl)silyl]undecoxy]phenyl] 4-octoxybenzoate
CID 14744873
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate?
The IUPAC name of (4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate (CID 101015178) is (4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate.
What is the SMILES notation for (4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate?
The canonical SMILES for (4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate is COc1ccc(OC(=O)c2ccc(OCCCCCCCCCCC[Si](C)(C)C([Si](C)(C)CCCCCCCCCCCOc3ccc(C(=O)Oc4ccc(OC)cc4)cc3)([Si](C)(C)CCCCCCCCCCCOc3ccc(C(=O)Oc4ccc(OC)cc4)cc3)[Si](C)(C)CCCCCCCCCCCOc3ccc(C(=O)Oc4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate?
The InChIKey is SOVDNFLSXPEIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H156O16Si4/c1-114-93-65-73-101(74-66-93)122-105(110)89-49-57-97(58-50-89)118-81-41-33-25-17-13-21-29-37-45-85-126(5,6)109(127(7,8)86-46-38-30-22-14-18-26-34-42-82-119-98-59-51-90(52-60-98)106(111)123-102-75-67-94(115-2)68-76-102,128(9,10)87-47-39-31-23-15-19-27-35-43-83-120-99-61-53-91(54-62-99)107(112)124-103-77-69-95(116-3)70-78-103)129(11,12)88-48-40-32-24-16-20-28-36-44-84-121-100-63-55-92(56-64-100)108(113)125-104-79-71-96(117-4)72-80-104/h49-80H,13-48,81-88H2,1-12H3.
What are the key properties of (4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate?
(4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate has a molecular weight of 1834.77 g/mol, XLogP of 30.45, 68 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-[11-[dimethyl-[tris[11-[4-(4-methoxyphenoxy)carbonylphenoxy]undecyl-dimethylsilyl]methyl]silyl]undecoxy]benzoate is sourced from PubChem (CID 101015178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).