7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one

C21H22O4Si — CID 18379972

IUPAC7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one
SMILESCOc1cc(OC)c2c(c1)Oc1ccc(C#C[Si](C)(C)C)cc1CC2=O
InChIInChI=1S/C21H22O4Si/c1-23-16-12-19(24-2)21-17(22)11-15-10-14(8-9-26(3,4)5)6-7-18(15)25-20(21)13-16/h6-7,10,12-13H,11H2,1-5H3
InChIKeyWSHSTYBTFGWBKJ-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.46
Rot. Bonds2

About 7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one

7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one (PubChem CID 18379972) has the molecular formula C21H22O4Si and a molecular weight of 366.49 g/mol. Its IUPAC name is 7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one.

Molecular Properties

Compound Name7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one
PubChem CID18379972
Molecular FormulaC21H22O4Si
Molecular Weight366.49 g/mol
Exact Mass366.13
IUPAC Name7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one
SMILESCOc1cc(OC)c2c(c1)Oc1ccc(C#C[Si](C)(C)C)cc1CC2=O
InChIInChI=1S/C21H22O4Si/c1-23-16-12-19(24-2)21-17(22)11-15-10-14(8-9-26(3,4)5)6-7-18(15)25-20(21)13-16/h6-7,10,12-13H,11H2,1-5H3
InChIKeyWSHSTYBTFGWBKJ-UHFFFAOYSA-N
XLogP4.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one?
The IUPAC name of 7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one (CID 18379972) is 7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one.
What is the SMILES notation for 7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one?
The canonical SMILES for 7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one is COc1cc(OC)c2c(c1)Oc1ccc(C#C[Si](C)(C)C)cc1CC2=O.
What is the InChIKey of 7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one?
The InChIKey is WSHSTYBTFGWBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4Si/c1-23-16-12-19(24-2)21-17(22)11-15-10-14(8-9-26(3,4)5)6-7-18(15)25-20(21)13-16/h6-7,10,12-13H,11H2,1-5H3.
What are the key properties of 7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one?
7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one has a molecular weight of 366.49 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethoxy-3-(2-trimethylsilylethynyl)-5H-benzo[b][1]benzoxepin-6-one is sourced from PubChem (CID 18379972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).