5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol

C45H45IO5Si — CID 10843132

IUPAC5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol
SMILESCOc1c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc(OCc2ccccc2)cc1Cc1cc(O)c(I)cc1OCc1ccccc1
InChIInChI=1S/C45H45IO5Si/c1-45(2,3)52(39-21-13-7-14-22-39,40-23-15-8-16-24-40)51-32-37-27-38(49-30-33-17-9-5-10-18-33)26-36(44(37)48-4)25-35-28-42(47)41(46)29-43(35)50-31-34-19-11-6-12-20-34/h5-24,26-29,47H,25,30-32H2,1-4H3
InChIKeyZAHKLMLDRJDIKQ-UHFFFAOYSA-N
MW820.84 g/mol
LogP9.83
Rot. Bonds14

About 5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol

5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol (PubChem CID 10843132) has the molecular formula C45H45IO5Si and a molecular weight of 820.84 g/mol. Its IUPAC name is 5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol.

Molecular Properties

Compound Name5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol
PubChem CID10843132
Molecular FormulaC45H45IO5Si
Molecular Weight820.84 g/mol
Exact Mass820.21
IUPAC Name5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol
SMILESCOc1c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc(OCc2ccccc2)cc1Cc1cc(O)c(I)cc1OCc1ccccc1
InChIInChI=1S/C45H45IO5Si/c1-45(2,3)52(39-21-13-7-14-22-39,40-23-15-8-16-24-40)51-32-37-27-38(49-30-33-17-9-5-10-18-33)26-36(44(37)48-4)25-35-28-42(47)41(46)29-43(35)50-31-34-19-11-6-12-20-34/h5-24,26-29,47H,25,30-32H2,1-4H3
InChIKeyZAHKLMLDRJDIKQ-UHFFFAOYSA-N
XLogP9.83
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.84
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile
CID 10506695
[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]methanol
CID 69313641
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11486184
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11269381
[4-(bromomethyl)-2-methoxyphenyl]methoxy-tert-butyl-diphenylsilane
CID 171654224
7-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylmethoxy-2,4-dioxabicyclo[3.3.1]nona-1(8),5(9),6-triene-3-thione
CID 174143116
(2-bromo-4-pyridinyl)methoxy-tert-butyl-diphenylsilane
CID 10670102
1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate
CID 10842123
1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene
CID 101408465
2-bromo-1,3-dimethoxy-5-phenylmethoxybenzene
CID 11186357
1-(2-hydroxy-6-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863188
tert-butyl-[(4-tert-butylphenyl)methoxy]-diphenylsilane
CID 135028969

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol?
The IUPAC name of 5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol (CID 10843132) is 5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol.
What is the SMILES notation for 5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol?
The canonical SMILES for 5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol is COc1c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc(OCc2ccccc2)cc1Cc1cc(O)c(I)cc1OCc1ccccc1.
What is the InChIKey of 5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol?
The InChIKey is ZAHKLMLDRJDIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45IO5Si/c1-45(2,3)52(39-21-13-7-14-22-39,40-23-15-8-16-24-40)51-32-37-27-38(49-30-33-17-9-5-10-18-33)26-36(44(37)48-4)25-35-28-42(47)41(46)29-43(35)50-31-34-19-11-6-12-20-34/h5-24,26-29,47H,25,30-32H2,1-4H3.
What are the key properties of 5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol?
5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol has a molecular weight of 820.84 g/mol, XLogP of 9.83, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol is sourced from PubChem (CID 10843132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).