1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione

C25H36O4Si2 — CID 70879724

IUPAC1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione
SMILESC[Si](C)(C)Oc1ccc(CCC(=O)CC(=O)CCc2ccc(O[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C25H36O4Si2/c1-30(2,3)28-24-15-9-20(10-16-24)7-13-22(26)19-23(27)14-8-21-11-17-25(18-12-21)29-31(4,5)6/h9-12,15-18H,7-8,13-14,19H2,1-6H3
InChIKeyCGXADUFLBDNETP-UHFFFAOYSA-N
MW456.73 g/mol
LogP6.21
Rot. Bonds12

About 1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione

1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione (PubChem CID 70879724) has the molecular formula C25H36O4Si2 and a molecular weight of 456.73 g/mol. Its IUPAC name is 1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione.

Molecular Properties

Compound Name1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione
PubChem CID70879724
Molecular FormulaC25H36O4Si2
Molecular Weight456.73 g/mol
Exact Mass456.22
IUPAC Name1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione
SMILESC[Si](C)(C)Oc1ccc(CCC(=O)CC(=O)CCc2ccc(O[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C25H36O4Si2/c1-30(2,3)28-24-15-9-20(10-16-24)7-13-22(26)19-23(27)14-8-21-11-17-25(18-12-21)29-31(4,5)6/h9-12,15-18H,7-8,13-14,19H2,1-6H3
InChIKeyCGXADUFLBDNETP-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.73
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(4-trimethylsilyloxyphenyl)ethanol
CID 167738071
2-(4-trimethylsilyloxyphenyl)acetyl chloride
CID 12726260
[4-(4-methoxyphenyl)-2-oxobutyl]phosphonic acid
CID 70420158
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
1-(4-ethoxyphenyl)hexan-3-one
CID 64505470
1-(4-phenylmethoxyphenyl)pentan-3-one
CID 18798710
1,5-bis[4-(methylamino)phenyl]pentan-3-one
CID 175944254
5-methylidene-1-(4-methylphenyl)heptan-3-one
CID 105113317
1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
CID 22501459
6-chloro-1-(4-methoxyphenyl)hexan-3-one
CID 66046584
1-phenylnonane-3,5-dione
CID 14763643
6-(4-tert-butylphenyl)hexane-2,4-dione
CID 91111735

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione?
The IUPAC name of 1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione (CID 70879724) is 1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione.
What is the SMILES notation for 1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione?
The canonical SMILES for 1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione is C[Si](C)(C)Oc1ccc(CCC(=O)CC(=O)CCc2ccc(O[Si](C)(C)C)cc2)cc1.
What is the InChIKey of 1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione?
The InChIKey is CGXADUFLBDNETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4Si2/c1-30(2,3)28-24-15-9-20(10-16-24)7-13-22(26)19-23(27)14-8-21-11-17-25(18-12-21)29-31(4,5)6/h9-12,15-18H,7-8,13-14,19H2,1-6H3.
What are the key properties of 1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione?
1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione has a molecular weight of 456.73 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(4-trimethylsilyloxyphenyl)heptane-3,5-dione is sourced from PubChem (CID 70879724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).