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

C25H30ClNO2Sn — CID 135122102

IUPAC3-[chloro(diethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one
SMILESCC[Sn](Cl)(CC)OC1=C(/C(CC(C)C)=N\c2ccc(C)cc2)C(=O)c2ccccc21
InChIInChI=1S/C21H21NO2.2C2H5.ClH.Sn/c1-13(2)12-18(22-15-10-8-14(3)9-11-15)19-20(23)16-6-4-5-7-17(16)21(19)24;2*1-2;;/h4-11,13,23H,12H2,1-3H3;2*1H2,2H3;1H;/q;;;;+2/p-2/b22-18-;;;;
InChIKeyHUSRMOIDEDIFQI-BLJMMOSVSA-L
MW530.68 g/mol
LogP7.46
Rot. Bonds8

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

3-[chloro(diethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one (PubChem CID 135122102) has the molecular formula C25H30ClNO2Sn and a molecular weight of 530.68 g/mol. Its IUPAC name is 3-[chloro(diethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-[chloro(diethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one
PubChem CID135122102
Molecular FormulaC25H30ClNO2Sn
Molecular Weight530.68 g/mol
Exact Mass531.10
IUPAC Name3-[chloro(diethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one
SMILESCC[Sn](Cl)(CC)OC1=C(/C(CC(C)C)=N\c2ccc(C)cc2)C(=O)c2ccccc21
InChIInChI=1S/C21H21NO2.2C2H5.ClH.Sn/c1-13(2)12-18(22-15-10-8-14(3)9-11-15)19-20(23)16-6-4-5-7-17(16)21(19)24;2*1-2;;/h4-11,13,23H,12H2,1-3H3;2*1H2,2H3;1H;/q;;;;+2/p-2/b22-18-;;;;
InChIKeyHUSRMOIDEDIFQI-BLJMMOSVSA-L
XLogP7.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 57.46
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

1H-Indene-1,3(2H)-dione, 2-((phenylamino)methylene)-
CID 135416862
1H-Indene-1,3(2H)-dione, 2-[[(methylphenyl)amino]methylene]-
CID 135436083
2-(3-Oxo-1,3-dihydro-indol-2-ylidene)-indan-1,3-dione
CID 135417048
2-(1,3-Dioxocyclopenta[3,4-a]benzen-2-ylidene)-2-[(3-fluorophenyl)amino]ethane nitrile
CID 135441651
1-Hydroxy-4-oxo-3-(4-propan-2-ylphenyl)iminonaphthalene-2-carboxylic acid
CID 136276908
2-(1-((2-(trifluoromethyl)phenyl)amino)ethylidene)-1H-indene-1,3(2H)-dione
CID 135411321
2-(1-((4-(dimethylamino)phenyl)amino)ethylidene)-1H-indene-1,3(2H)-dione
CID 135401657
2-[(3,4-Dimethylphenyl)amino]-2-(1,3-dioxocyclopenta[3,4-a]benzen-2-ylidene)et hanenitrile
CID 135408874
(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)[(4-methylphenyl)amino]acetonitrile
CID 135449789
N-(3-fluoro-4-methylphenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
CID 135418987
2-(1-((3-(trifluoromethyl)phenyl)amino)ethylidene)-1H-indene-1,3(2H)-dione
CID 135442008
N-(2,4-difluorophenyl)-1-hydroxy-3-oxoindene-2-carboximidoyl cyanide
CID 135493697

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(diethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
The IUPAC name of 3-[chloro(diethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one (CID 135122102) is 3-[chloro(diethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-[chloro(diethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
The canonical SMILES for 3-[chloro(diethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one is CC[Sn](Cl)(CC)OC1=C(/C(CC(C)C)=N\c2ccc(C)cc2)C(=O)c2ccccc21.
What is the InChIKey of 3-[chloro(diethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
The InChIKey is HUSRMOIDEDIFQI-BLJMMOSVSA-L. The full InChI is InChI=1S/C21H21NO2.2C2H5.ClH.Sn/c1-13(2)12-18(22-15-10-8-14(3)9-11-15)19-20(23)16-6-4-5-7-17(16)21(19)24;2*1-2;;/h4-11,13,23H,12H2,1-3H3;2*1H2,2H3;1H;/q;;;;+2/p-2/b22-18-;;;;.
What are the key properties of 3-[chloro(diethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
3-[chloro(diethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one has a molecular weight of 530.68 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(diethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one is sourced from PubChem (CID 135122102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).