6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one

C14H20INO4Si — CID 176901327

IUPAC6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
SMILESCOc1cc2c(cc1I)oc(=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C14H20INO4Si/c1-18-12-8-11-13(7-10(12)15)20-14(17)16(11)9-19-5-6-21(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyUJTTTZHULXWVSS-UHFFFAOYSA-N
MW421.31 g/mol
LogP3.52
Rot. Bonds6

About 6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one

6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one (PubChem CID 176901327) has the molecular formula C14H20INO4Si and a molecular weight of 421.31 g/mol. Its IUPAC name is 6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
PubChem CID176901327
Molecular FormulaC14H20INO4Si
Molecular Weight421.31 g/mol
Exact Mass421.02
IUPAC Name6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
SMILESCOc1cc2c(cc1I)oc(=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C14H20INO4Si/c1-18-12-8-11-13(7-10(12)15)20-14(17)16(11)9-19-5-6-21(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyUJTTTZHULXWVSS-UHFFFAOYSA-N
XLogP3.52
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]pyrimidine-2,4-dione
CID 174059991
6,7-dimethoxy-1-(2-trimethylsilylethoxymethyl)quinazoline-2,4-dione
CID 18753664
5-methoxy-3-(2-trimethylsilylethoxymethyl)-1H-pyrimidine-2,4-dione
CID 67594826
6-[[(1S)-6-methoxy-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 177251419
2-[(5,6-dimethoxybenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 67292375
2-[(5,6-dimethoxyindazol-1-yl)methoxy]ethyl-trimethylsilane
CID 71009206
6-[2-amino-5-[bis[(4-methoxyphenyl)methyl]amino]-6-fluoroquinazolin-7-yl]-5-methyl-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 163290826
5-methoxy-6-[3-(2-morpholin-4-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 177250805
2-[(3-iodo-2-methoxypyrrol-1-yl)methoxy]ethyl-trimethylsilane
CID 175229511
2-[(6-bromo-5-methoxybenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 172631194
8-chloro-7-iodo-1,3-bis(2-trimethylsilylethoxymethyl)imidazo[4,5-b]quinolin-2-one
CID 171842684
6-[(2S)-3-amino-2-(dimethylamino)propyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one;2-[(2S)-2-(dimethylamino)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]isoindole-1,3-dione;hydrazine;hydrate
CID 167538165

Frequently Asked Questions

What is the IUPAC name of 6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one (CID 176901327) is 6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one is COc1cc2c(cc1I)oc(=O)n2COCC[Si](C)(C)C.
What is the InChIKey of 6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
The InChIKey is UJTTTZHULXWVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INO4Si/c1-18-12-8-11-13(7-10(12)15)20-14(17)16(11)9-19-5-6-21(2,3)4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one has a molecular weight of 421.31 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-5-methoxy-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 176901327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).