(4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate

C38H46O5Si2 — CID 124907910

IUPAC(4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccc([Si](C)(C)O[Si](C)(C)c3ccc(C(=O)Oc4ccc(C(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H46O5Si2/c1-37(2,3)29-15-19-31(20-16-29)41-35(39)27-11-23-33(24-12-27)44(7,8)43-45(9,10)34-25-13-28(14-26-34)36(40)42-32-21-17-30(18-22-32)38(4,5)6/h11-26H,1-10H3
InChIKeyHLYDJQGANUFGCM-UHFFFAOYSA-N
MW638.95 g/mol
LogP8.26
Rot. Bonds8

About (4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate

(4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate (PubChem CID 124907910) has the molecular formula C38H46O5Si2 and a molecular weight of 638.95 g/mol. Its IUPAC name is (4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate
PubChem CID124907910
Molecular FormulaC38H46O5Si2
Molecular Weight638.95 g/mol
Exact Mass638.29
IUPAC Name(4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccc([Si](C)(C)O[Si](C)(C)c3ccc(C(=O)Oc4ccc(C(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H46O5Si2/c1-37(2,3)29-15-19-31(20-16-29)41-35(39)27-11-23-33(24-12-27)44(7,8)43-45(9,10)34-25-13-28(14-26-34)36(40)42-32-21-17-30(18-22-32)38(4,5)6/h11-26H,1-10H3
InChIKeyHLYDJQGANUFGCM-UHFFFAOYSA-N
XLogP8.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.95
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
phenyl 4-tert-butylbenzoate
CID 733785
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
[4-(4-fluorobenzoyl)phenyl] 4-tert-butylbenzoate
CID 7931111
(4-propoxycarbonylphenyl) 4-tert-butylbenzoate
CID 4941842
[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 19211057
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
[4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate
CID 19181144
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate?
The IUPAC name of (4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate (CID 124907910) is (4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate.
What is the SMILES notation for (4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate?
The canonical SMILES for (4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate is CC(C)(C)c1ccc(OC(=O)c2ccc([Si](C)(C)O[Si](C)(C)c3ccc(C(=O)Oc4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate?
The InChIKey is HLYDJQGANUFGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O5Si2/c1-37(2,3)29-15-19-31(20-16-29)41-35(39)27-11-23-33(24-12-27)44(7,8)43-45(9,10)34-25-13-28(14-26-34)36(40)42-32-21-17-30(18-22-32)38(4,5)6/h11-26H,1-10H3.
What are the key properties of (4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate?
(4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate has a molecular weight of 638.95 g/mol, XLogP of 8.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate is sourced from PubChem (CID 124907910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).