tert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane

C49H58ClFO7Si — CID 123271737

IUPACtert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
SMILESCCOc1ccc(Cc2cc(C3OC(CO[Si](C)(C)C(C)(C)C)C(OCc4ccccc4)C(OCc4ccccc4)C3(OC)OCc3ccccc3)ccc2Cl)cc1F
InChIInChI=1S/C49H58ClFO7Si/c1-8-53-43-27-24-38(29-42(43)51)28-40-30-39(25-26-41(40)50)46-49(52-5,56-33-37-22-16-11-17-23-37)47(55-32-36-20-14-10-15-21-36)45(54-31-35-18-12-9-13-19-35)44(58-46)34-57-59(6,7)48(2,3)4/h9-27,29-30,44-47H,8,28,31-34H2,1-7H3
InChIKeyCHGQQXCVEBOZNM-UHFFFAOYSA-N
MW841.53 g/mol
LogP11.66
Rot. Bonds18

About tert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane

tert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane (PubChem CID 123271737) has the molecular formula C49H58ClFO7Si and a molecular weight of 841.53 g/mol. Its IUPAC name is tert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
PubChem CID123271737
Molecular FormulaC49H58ClFO7Si
Molecular Weight841.53 g/mol
Exact Mass840.36
IUPAC Nametert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
SMILESCCOc1ccc(Cc2cc(C3OC(CO[Si](C)(C)C(C)(C)C)C(OCc4ccccc4)C(OCc4ccccc4)C3(OC)OCc3ccccc3)ccc2Cl)cc1F
InChIInChI=1S/C49H58ClFO7Si/c1-8-53-43-27-24-38(29-42(43)51)28-40-30-39(25-26-41(40)50)46-49(52-5,56-33-37-22-16-11-17-23-37)47(55-32-36-20-14-10-15-21-36)45(54-31-35-18-12-9-13-19-35)44(58-46)34-57-59(6,7)48(2,3)4/h9-27,29-30,44-47H,8,28,31-34H2,1-7H3
InChIKeyCHGQQXCVEBOZNM-UHFFFAOYSA-N
XLogP11.66
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.53
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane (CID 123271737) is tert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane is CCOc1ccc(Cc2cc(C3OC(CO[Si](C)(C)C(C)(C)C)C(OCc4ccccc4)C(OCc4ccccc4)C3(OC)OCc3ccccc3)ccc2Cl)cc1F.
What is the InChIKey of tert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane?
The InChIKey is CHGQQXCVEBOZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58ClFO7Si/c1-8-53-43-27-24-38(29-42(43)51)28-40-30-39(25-26-41(40)50)46-49(52-5,56-33-37-22-16-11-17-23-37)47(55-32-36-20-14-10-15-21-36)45(54-31-35-18-12-9-13-19-35)44(58-46)34-57-59(6,7)48(2,3)4/h9-27,29-30,44-47H,8,28,31-34H2,1-7H3.
What are the key properties of tert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane?
tert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane has a molecular weight of 841.53 g/mol, XLogP of 11.66, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-5-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 123271737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).