methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate

C24H24Cl2O4Si — CID 12774092

IUPACmethyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate
SMILESCOC(=O)COc1cc2c(c(Cl)c1Cl)C(=O)C(CC#C[Si](C)(C)C)(c1ccccc1)C2
InChIInChI=1S/C24H24Cl2O4Si/c1-29-19(27)15-30-18-13-16-14-24(11-8-12-31(2,3)4,17-9-6-5-7-10-17)23(28)20(16)22(26)21(18)25/h5-7,9-10,13H,11,14-15H2,1-4H3
InChIKeyCGAKBDWKHSTGDR-UHFFFAOYSA-N
MW475.44 g/mol
LogP5.49
Rot. Bonds5

About methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate

methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate (PubChem CID 12774092) has the molecular formula C24H24Cl2O4Si and a molecular weight of 475.44 g/mol. Its IUPAC name is methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate
PubChem CID12774092
Molecular FormulaC24H24Cl2O4Si
Molecular Weight475.44 g/mol
Exact Mass474.08
IUPAC Namemethyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate
SMILESCOC(=O)COc1cc2c(c(Cl)c1Cl)C(=O)C(CC#C[Si](C)(C)C)(c1ccccc1)C2
InChIInChI=1S/C24H24Cl2O4Si/c1-29-19(27)15-30-18-13-16-14-24(11-8-12-31(2,3)4,17-9-6-5-7-10-17)23(28)20(16)22(26)21(18)25/h5-7,9-10,13H,11,14-15H2,1-4H3
InChIKeyCGAKBDWKHSTGDR-UHFFFAOYSA-N
XLogP5.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.49
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 methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate?
The IUPAC name of methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate (CID 12774092) is methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate is COC(=O)COc1cc2c(c(Cl)c1Cl)C(=O)C(CC#C[Si](C)(C)C)(c1ccccc1)C2.
What is the InChIKey of methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate?
The InChIKey is CGAKBDWKHSTGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2O4Si/c1-29-19(27)15-30-18-13-16-14-24(11-8-12-31(2,3)4,17-9-6-5-7-10-17)23(28)20(16)22(26)21(18)25/h5-7,9-10,13H,11,14-15H2,1-4H3.
What are the key properties of methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate?
methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate has a molecular weight of 475.44 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6,7-dichloro-1-oxo-2-phenyl-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate is sourced from PubChem (CID 12774092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).