1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate

C44H44O4Si — CID 10842123

IUPAC1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate
SMILESCC(=O)OC(C)c1c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc2cc(OCc3ccccc3)ccc2c1-c1ccccc1
InChIInChI=1S/C44H44O4Si/c1-32(48-33(2)45)42-37(31-47-49(44(3,4)5,39-22-14-8-15-23-39)40-24-16-9-17-25-40)28-36-29-38(46-30-34-18-10-6-11-19-34)26-27-41(36)43(42)35-20-12-7-13-21-35/h6-29,32H,30-31H2,1-5H3
InChIKeyMEZSXKJHYGXYJJ-UHFFFAOYSA-N
MW664.92 g/mol
LogP9.79
Rot. Bonds11

About 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate

1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate (PubChem CID 10842123) has the molecular formula C44H44O4Si and a molecular weight of 664.92 g/mol. Its IUPAC name is 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate.

Molecular Properties

Compound Name1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate
PubChem CID10842123
Molecular FormulaC44H44O4Si
Molecular Weight664.92 g/mol
Exact Mass664.30
IUPAC Name1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate
SMILESCC(=O)OC(C)c1c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc2cc(OCc3ccccc3)ccc2c1-c1ccccc1
InChIInChI=1S/C44H44O4Si/c1-32(48-33(2)45)42-37(31-47-49(44(3,4)5,39-22-14-8-15-23-39)40-24-16-9-17-25-40)28-36-29-38(46-30-34-18-10-6-11-19-34)26-27-41(36)43(42)35-20-12-7-13-21-35/h6-29,32H,30-31H2,1-5H3
InChIKeyMEZSXKJHYGXYJJ-UHFFFAOYSA-N
XLogP9.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.92
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]methanol
CID 69313641
[(E,3R)-1-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,6-dimethoxyphenyl]pent-1-en-3-yl] acetate
CID 101059127
5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol
CID 10843132
1-(4-phenylmethoxyphenoxy)propan-2-yl acetate
CID 54480267
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
1-phenyl-3-(phenylcarbamoyl)-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 67822005
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038
[(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate
CID 10789919
4-[(2-methoxyphenyl)methoxy]-7-phenylmethoxynaphthalene-2-carboxylic acid
CID 127024734
tert-butyl-[(4-tert-butylphenyl)methoxy]-diphenylsilane
CID 135028969
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxypropanal
CID 101456152
[(3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-1-en-3-yl] (3R,4S)-4-methyl-3-phenylmethoxyhex-5-enoate
CID 24905945

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate?
The IUPAC name of 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate (CID 10842123) is 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate.
What is the SMILES notation for 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate?
The canonical SMILES for 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate is CC(=O)OC(C)c1c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc2cc(OCc3ccccc3)ccc2c1-c1ccccc1.
What is the InChIKey of 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate?
The InChIKey is MEZSXKJHYGXYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44O4Si/c1-32(48-33(2)45)42-37(31-47-49(44(3,4)5,39-22-14-8-15-23-39)40-24-16-9-17-25-40)28-36-29-38(46-30-34-18-10-6-11-19-34)26-27-41(36)43(42)35-20-12-7-13-21-35/h6-29,32H,30-31H2,1-5H3.
What are the key properties of 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate?
1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate has a molecular weight of 664.92 g/mol, XLogP of 9.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenyl-6-phenylmethoxynaphthalen-2-yl]ethyl acetate is sourced from PubChem (CID 10842123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).