3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one

C22H23Cl2NO2Sn — CID 135122077

IUPAC3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one
SMILESCC(C)C/C(=N\c1ccc(Cl)cc1)C1=C(O[Sn](C)(C)Cl)c2ccccc2C1=O
InChIInChI=1S/C20H18ClNO2.2CH3.ClH.Sn/c1-12(2)11-17(22-14-9-7-13(21)8-10-14)18-19(23)15-5-3-4-6-16(15)20(18)24;;;;/h3-10,12,23H,11H2,1-2H3;2*1H3;1H;/q;;;;+2/p-2/b22-17+;;;;
InChIKeyBCXNQHKUNXJGSF-BHGKMZQESA-L
MW523.05 g/mol
LogP7.02
Rot. Bonds6

About 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one

3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one (PubChem CID 135122077) has the molecular formula C22H23Cl2NO2Sn and a molecular weight of 523.05 g/mol. Its IUPAC name is 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one
PubChem CID135122077
Molecular FormulaC22H23Cl2NO2Sn
Molecular Weight523.05 g/mol
Exact Mass523.01
IUPAC Name3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one
SMILESCC(C)C/C(=N\c1ccc(Cl)cc1)C1=C(O[Sn](C)(C)Cl)c2ccccc2C1=O
InChIInChI=1S/C20H18ClNO2.2CH3.ClH.Sn/c1-12(2)11-17(22-14-9-7-13(21)8-10-14)18-19(23)15-5-3-4-6-16(15)20(18)24;;;;/h3-10,12,23H,11H2,1-2H3;2*1H3;1H;/q;;;;+2/p-2/b22-17+;;;;
InChIKeyBCXNQHKUNXJGSF-BHGKMZQESA-L
XLogP7.02
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-Chlorophenyl)imino-1-hydroxy-4-oxonaphthalene-2-carboxylic acid
CID 136266100
N-(2-chloro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
CID 135419069
N-(4-chloro-2-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
CID 135492080
(e)-2-[1-(4-Chlorophenylimino)-3-methylbutyl]-1h-indene-1,3(2h)-dione
CID 135122035
(e)-3-[(Chlorodimethylstannyl)oxy]-2-[3-methyl-1-(p-tolylimino)butyl]-1h-inden-1-one
CID 135122076
(e)-3-[(Chlorodiethylstannyl)oxy]-2-[3-methyl-1-(p-tolylimino)butyl]-1h-inden-1-one
CID 135122102
(e)-3-[(Chlorodiethylstannyl)oxy]-2-[1-(4-chlorophenylimino)-3-methylbutyl]-1h-inden-1-one
CID 135122103
(e)-3-[(Dibutylchlorostannyl)oxy]-2-[3-methyl-1-(p-tolylimino)butyl]-1h-inden-1-one
CID 135122131
(e)-2-[1-(4-Chlorophenylimino)-3-methylbutyl]-3-[(dibutylchlorostannyl)oxy]-1h-inden-1-one
CID 135122132
(e)-3-[(Chlorodiphenylstannyl)oxy]-2-[3-methyl-1-(p-tolylimino)butyl]-1h-inden-1-one
CID 135122143
(e)-3-[(Chlorodiphenylstannyl)oxy]-2-[1-(4-chlorophenylimino)-3-methylbutyl]-1h-inden-1-one
CID 135122144
(4-Chloroanilino)(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)acetonitrile
CID 135444234

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
The IUPAC name of 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one (CID 135122077) is 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
The canonical SMILES for 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one is CC(C)C/C(=N\c1ccc(Cl)cc1)C1=C(O[Sn](C)(C)Cl)c2ccccc2C1=O.
What is the InChIKey of 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
The InChIKey is BCXNQHKUNXJGSF-BHGKMZQESA-L. The full InChI is InChI=1S/C20H18ClNO2.2CH3.ClH.Sn/c1-12(2)11-17(22-14-9-7-13(21)8-10-14)18-19(23)15-5-3-4-6-16(15)20(18)24;;;;/h3-10,12,23H,11H2,1-2H3;2*1H3;1H;/q;;;;+2/p-2/b22-17+;;;;.
What are the key properties of 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one has a molecular weight of 523.05 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one is sourced from PubChem (CID 135122077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).