2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate

C23H20Cl2FO4Si- — CID 20537139

IUPAC2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate
SMILESC[Si](C)(C)C#CCC1(c2ccc(F)cc2)Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C23H21Cl2FO4Si/c1-31(2,3)10-4-9-23(15-5-7-16(26)8-6-15)12-14-11-17(30-13-18(27)28)20(24)21(25)19(14)22(23)29/h5-8,11H,9,12-13H2,1-3H3,(H,27,28)/p-1
InChIKeyQGECMCQJXXQJMR-UHFFFAOYSA-M
MW478.40 g/mol
LogP4.21
Rot. Bonds5

About 2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate

2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate (PubChem CID 20537139) has the molecular formula C23H20Cl2FO4Si- and a molecular weight of 478.40 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate.

Molecular Properties

Compound Name2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate
PubChem CID20537139
Molecular FormulaC23H20Cl2FO4Si-
Molecular Weight478.40 g/mol
Exact Mass477.05
IUPAC Name2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate
SMILESC[Si](C)(C)C#CCC1(c2ccc(F)cc2)Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C23H21Cl2FO4Si/c1-31(2,3)10-4-9-23(15-5-7-16(26)8-6-15)12-14-11-17(30-13-18(27)28)20(24)21(25)19(14)22(23)29/h5-8,11H,9,12-13H2,1-3H3,(H,27,28)/p-1
InChIKeyQGECMCQJXXQJMR-UHFFFAOYSA-M
XLogP4.21
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 54.21
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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Related Compounds

2-[[6,7-dichloro-2-(4-chlorophenyl)-1-oxo-2-prop-2-ynyl-3H-inden-5-yl]oxy]acetic acid
CID 12774095
2-[(6,7-dichloro-2-cyclopropyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
CID 70552076
2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520862
6,7-dichloro-5-(2-hydroxyethoxy)-2-methyl-2-phenyl-3H-inden-1-one
CID 12773780
2-[(6,7-dichloro-1-hydroxy-2-methyl-2-phenyl-1,3-dihydroinden-5-yl)oxy]acetic acid
CID 21449479
2-chloro-5-[3-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]phenyl]benzoic acid
CID 11649618
lithium 2-(2-tert-butylphenoxy)acetate
CID 19205698
2-[6,7-dichloro-2-(3-chlorobut-2-enyl)-1-oxo-2-propyl-3H-inden-5-yl]acetic acid
CID 54453629
2-[[(1Z)-6,7-dichloro-2-(1-hydroxycyclopentyl)-1-hydroxyimino-2-methyl-3H-inden-5-yl]oxy]acetic acid
CID 88839805
8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanoic acid
CID 155412246
ethyl 2-[(6,7-dichloro-1-oxo-2-prop-2-enyl-2,3-dihydroinden-5-yl)oxy]acetate
CID 54410330
azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate
CID 139415439

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate?
The IUPAC name of 2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate (CID 20537139) is 2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate.
What is the SMILES notation for 2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate?
The canonical SMILES for 2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate is C[Si](C)(C)C#CCC1(c2ccc(F)cc2)Cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate?
The InChIKey is QGECMCQJXXQJMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21Cl2FO4Si/c1-31(2,3)10-4-9-23(15-5-7-16(26)8-6-15)12-14-11-17(30-13-18(27)28)20(24)21(25)19(14)22(23)29/h5-8,11H,9,12-13H2,1-3H3,(H,27,28)/p-1.
What are the key properties of 2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate?
2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate has a molecular weight of 478.40 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-2-(4-fluorophenyl)-1-oxo-2-(3-trimethylsilylprop-2-ynyl)-3H-inden-5-yl]oxy]acetate is sourced from PubChem (CID 20537139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).