diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate

C27H45NO6Si — CID 139768327

IUPACdiethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(OCCCCCCC[Si](C)(C)C)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C27H45NO6Si/c1-7-32-25(30)27(28-22(3)29,26(31)33-8-2)19-18-23-14-16-24(17-15-23)34-20-12-10-9-11-13-21-35(4,5)6/h14-17H,7-13,18-21H2,1-6H3,(H,28,29)
InChIKeyFINXXAMWBZAEQA-UHFFFAOYSA-N
MW507.74 g/mol
LogP5.29
Rot. Bonds17

About diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate

diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate (PubChem CID 139768327) has the molecular formula C27H45NO6Si and a molecular weight of 507.74 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate
PubChem CID139768327
Molecular FormulaC27H45NO6Si
Molecular Weight507.74 g/mol
Exact Mass507.30
IUPAC Namediethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(OCCCCCCC[Si](C)(C)C)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C27H45NO6Si/c1-7-32-25(30)27(28-22(3)29,26(31)33-8-2)19-18-23-14-16-24(17-15-23)34-20-12-10-9-11-13-21-35(4,5)6/h14-17H,7-13,18-21H2,1-6H3,(H,28,29)
InChIKeyFINXXAMWBZAEQA-UHFFFAOYSA-N
XLogP5.29
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.74
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-acetamido-2-[2-[4-(3-trimethylsilylpropoxy)phenyl]ethyl]propanedioate
CID 139768355
diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate
CID 139768269
diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate
CID 10807990
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate
CID 22618779
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
CID 10812754
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate
CID 139719762
diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate
CID 71204359
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate
CID 22618844
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid
CID 70146121
diethyl 2-amino-2-[2-[4-[3-[methyl(diphenyl)silyl]propoxy]phenyl]ethyl]propanedioate
CID 139768392
diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate
CID 71204388

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate (CID 139768327) is diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate is CCOC(=O)C(CCc1ccc(OCCCCCCC[Si](C)(C)C)cc1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate?
The InChIKey is FINXXAMWBZAEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO6Si/c1-7-32-25(30)27(28-22(3)29,26(31)33-8-2)19-18-23-14-16-24(17-15-23)34-20-12-10-9-11-13-21-35(4,5)6/h14-17H,7-13,18-21H2,1-6H3,(H,28,29).
What are the key properties of diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate?
diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate has a molecular weight of 507.74 g/mol, XLogP of 5.29, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate is sourced from PubChem (CID 139768327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).