2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide

C22H33Cl2NO3Si — CID 173117126

IUPAC2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide
SMILESCCC(Oc1cc(Cl)cc(Cl)c1)C(=O)NC(C)(C)C#CC(O[SiH](C)C)C(C)(C)C
InChIInChI=1S/C22H33Cl2NO3Si/c1-9-18(27-17-13-15(23)12-16(24)14-17)20(26)25-22(5,6)11-10-19(21(2,3)4)28-29(7)8/h12-14,18-19,29H,9H2,1-8H3,(H,25,26)
InChIKeyYONQFEMUWJKSCB-UHFFFAOYSA-N
MW458.50 g/mol
LogP5.46
Rot. Bonds7

About 2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide

2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide (PubChem CID 173117126) has the molecular formula C22H33Cl2NO3Si and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide.

Molecular Properties

Compound Name2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide
PubChem CID173117126
Molecular FormulaC22H33Cl2NO3Si
Molecular Weight458.50 g/mol
Exact Mass457.16
IUPAC Name2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide
SMILESCCC(Oc1cc(Cl)cc(Cl)c1)C(=O)NC(C)(C)C#CC(O[SiH](C)C)C(C)(C)C
InChIInChI=1S/C22H33Cl2NO3Si/c1-9-18(27-17-13-15(23)12-16(24)14-17)20(26)25-22(5,6)11-10-19(21(2,3)4)28-29(7)8/h12-14,18-19,29H,9H2,1-8H3,(H,25,26)
InChIKeyYONQFEMUWJKSCB-UHFFFAOYSA-N
XLogP5.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide with MolForge

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Related Compounds

2-[(5-chloro-3-pyridinyl)oxy]-N-(2-methylhept-3-yn-2-yl)butanamide
CID 21078391
(E)-4-[2-(3,5-dichlorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117843
2-(3,5-dichlorophenoxy)-N-(2-methylpent-3-yn-2-yl)-2-methylsulfinylacetamide
CID 67004987
2-(3,5-dichlorophenoxy)butanoyl chloride
CID 13239466
(E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
CID 178117908
methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate
CID 178117837
4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid
CID 43886456
N-(3,5-dichlorophenyl)-2-phenoxybutanamide
CID 4099409
N-(5-hydroxy-2-methylpent-3-yn-2-yl)-2-quinolin-6-yloxybutanamide
CID 11631239
(2R)-2-(3-chlorophenoxy)-N-ethylbutanamide
CID 99131342
(E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117900
(2S)-N-(3,5-dichlorophenyl)-2-(4-fluorophenoxy)butanamide
CID 94020016

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide?
The IUPAC name of 2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide (CID 173117126) is 2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide.
What is the SMILES notation for 2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide?
The canonical SMILES for 2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide is CCC(Oc1cc(Cl)cc(Cl)c1)C(=O)NC(C)(C)C#CC(O[SiH](C)C)C(C)(C)C.
What is the InChIKey of 2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide?
The InChIKey is YONQFEMUWJKSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33Cl2NO3Si/c1-9-18(27-17-13-15(23)12-16(24)14-17)20(26)25-22(5,6)11-10-19(21(2,3)4)28-29(7)8/h12-14,18-19,29H,9H2,1-8H3,(H,25,26).
What are the key properties of 2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide?
2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide has a molecular weight of 458.50 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide is sourced from PubChem (CID 173117126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).