6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one

C27H28ClNO2Si — CID 153467896

IUPAC6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one
SMILESCC(C)(C)[Si](OCCCC#CC(=O)c1cccnc1Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28ClNO2Si/c1-27(2,3)32(22-14-7-4-8-15-22,23-16-9-5-10-17-23)31-21-12-6-11-19-25(30)24-18-13-20-29-26(24)28/h4-5,7-10,13-18,20H,6,12,21H2,1-3H3
InChIKeyFHXTXVXNRZYTQE-UHFFFAOYSA-N
MW462.07 g/mol
LogP5.28
Rot. Bonds7

About 6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one

6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one (PubChem CID 153467896) has the molecular formula C27H28ClNO2Si and a molecular weight of 462.07 g/mol. Its IUPAC name is 6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one.

Molecular Properties

Compound Name6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one
PubChem CID153467896
Molecular FormulaC27H28ClNO2Si
Molecular Weight462.07 g/mol
Exact Mass461.16
IUPAC Name6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one
SMILESCC(C)(C)[Si](OCCCC#CC(=O)c1cccnc1Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28ClNO2Si/c1-27(2,3)32(22-14-7-4-8-15-22,23-16-9-5-10-17-23)31-21-12-6-11-19-25(30)24-18-13-20-29-26(24)28/h4-5,7-10,13-18,20H,6,12,21H2,1-3H3
InChIKeyFHXTXVXNRZYTQE-UHFFFAOYSA-N
XLogP5.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.07
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-diphenyl-(5-pyridin-2-ylpent-4-ynoxy)silane
CID 11825519
methyl 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynoate
CID 10926656
6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one
CID 10644927
7-[tert-butyl(diphenyl)silyl]oxyhept-4-yn-1-ol
CID 132916775
9-[tert-butyl(diphenyl)silyl]oxynona-2,5-diyn-4-ol
CID 11991856
tert-butyl-diphenyl-tetradec-8-ynoxysilane
CID 90132306
7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one
CID 24795140
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
5-[tert-butyl(diphenyl)silyl]oxypentyl 2-methylprop-2-enoate
CID 172860642
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
3-bromopropoxy-tert-butyl-diphenylsilane
CID 11245865
(2E)-2-benzylidene-5-[tert-butyl(diphenyl)silyl]oxypentanal
CID 71605137

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one?
The IUPAC name of 6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one (CID 153467896) is 6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one.
What is the SMILES notation for 6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one?
The canonical SMILES for 6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one is CC(C)(C)[Si](OCCCC#CC(=O)c1cccnc1Cl)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one?
The InChIKey is FHXTXVXNRZYTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO2Si/c1-27(2,3)32(22-14-7-4-8-15-22,23-16-9-5-10-17-23)31-21-12-6-11-19-25(30)24-18-13-20-29-26(24)28/h4-5,7-10,13-18,20H,6,12,21H2,1-3H3.
What are the key properties of 6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one?
6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one has a molecular weight of 462.07 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one is sourced from PubChem (CID 153467896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).