1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone

C29H36INO2Si — CID 101417676

IUPAC1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone
SMILESCN(CCc1ccccc1I)C(C(=O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C29H36INO2Si/c1-29(2,3)34(5,6)33-25-18-16-24(17-19-25)28(32)27(23-13-8-7-9-14-23)31(4)21-20-22-12-10-11-15-26(22)30/h7-19,27H,20-21H2,1-6H3
InChIKeySZBLZAWRXSBENL-UHFFFAOYSA-N
MW585.60 g/mol
LogP7.77
Rot. Bonds9

About 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone

1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone (PubChem CID 101417676) has the molecular formula C29H36INO2Si and a molecular weight of 585.60 g/mol. Its IUPAC name is 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone
PubChem CID101417676
Molecular FormulaC29H36INO2Si
Molecular Weight585.60 g/mol
Exact Mass585.16
IUPAC Name1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone
SMILESCN(CCc1ccccc1I)C(C(=O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C29H36INO2Si/c1-29(2,3)34(5,6)33-25-18-16-24(17-19-25)28(32)27(23-13-8-7-9-14-23)31(4)21-20-22-12-10-11-15-26(22)30/h7-19,27H,20-21H2,1-6H3
InChIKeySZBLZAWRXSBENL-UHFFFAOYSA-N
XLogP7.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.60
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-iodophenyl)ethyl-methylamino]-1-(4-methoxyphenyl)-2-phenylethanone
CID 101417674
2-[[5-[tert-butyl(dimethyl)silyl]oxy-2-iodophenyl]methyl-methylamino]-1,2-diphenylethanone
CID 10840818
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylbutan-1-one
CID 70670904
2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxyacetic acid
CID 167729087
[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67570149
(2R,3R)-2,3-bis[(2-iodophenyl)methyl-methylamino]-1,4-diphenylbutane-1,4-dione
CID 11050868
4-[tert-butyl(dimethyl)silyl]oxy-N,N-diethylbenzamide
CID 58586309
4-N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-N,4-N-dimethyl-1-N-phenylbenzene-1,4-diamine
CID 19763310
(NE)-N-[1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-phenylethylidene]hydroxylamine
CID 59857614
ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003
2,2,2-trifluoro-N-[2-(2-iodophenyl)ethyl]-N-methylacetamide
CID 102470809
2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methoxyacetic acid
CID 167742574

Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone?
The IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone (CID 101417676) is 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone.
What is the SMILES notation for 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone?
The canonical SMILES for 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone is CN(CCc1ccccc1I)C(C(=O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone?
The InChIKey is SZBLZAWRXSBENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36INO2Si/c1-29(2,3)34(5,6)33-25-18-16-24(17-19-25)28(32)27(23-13-8-7-9-14-23)31(4)21-20-22-12-10-11-15-26(22)30/h7-19,27H,20-21H2,1-6H3.
What are the key properties of 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone?
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone has a molecular weight of 585.60 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[2-(2-iodophenyl)ethyl-methylamino]-2-phenylethanone is sourced from PubChem (CID 101417676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).