ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate

C25H31IO4Si — CID 135026900

IUPACethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate
SMILESCCOC(=O)CC1(O[Si](C)(C)C(C)(C)C)OC(c2ccccc2)=C(I)c2ccccc21
InChIInChI=1S/C25H31IO4Si/c1-7-28-21(27)17-25(30-31(5,6)24(2,3)4)20-16-12-11-15-19(20)22(26)23(29-25)18-13-9-8-10-14-18/h8-16H,7,17H2,1-6H3
InChIKeyKXFYGSPSGLMREZ-UHFFFAOYSA-N
MW550.51 g/mol
LogP7.11
Rot. Bonds6

About ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate

ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate (PubChem CID 135026900) has the molecular formula C25H31IO4Si and a molecular weight of 550.51 g/mol. Its IUPAC name is ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate
PubChem CID135026900
Molecular FormulaC25H31IO4Si
Molecular Weight550.51 g/mol
Exact Mass550.10
IUPAC Nameethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate
SMILESCCOC(=O)CC1(O[Si](C)(C)C(C)(C)C)OC(c2ccccc2)=C(I)c2ccccc21
InChIInChI=1S/C25H31IO4Si/c1-7-28-21(27)17-25(30-31(5,6)24(2,3)4)20-16-12-11-15-19(20)22(26)23(29-25)18-13-9-8-10-14-18/h8-16H,7,17H2,1-6H3
InChIKeyKXFYGSPSGLMREZ-UHFFFAOYSA-N
XLogP7.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate?
The IUPAC name of ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate (CID 135026900) is ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate?
The canonical SMILES for ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate is CCOC(=O)CC1(O[Si](C)(C)C(C)(C)C)OC(c2ccccc2)=C(I)c2ccccc21.
What is the InChIKey of ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate?
The InChIKey is KXFYGSPSGLMREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31IO4Si/c1-7-28-21(27)17-25(30-31(5,6)24(2,3)4)20-16-12-11-15-19(20)22(26)23(29-25)18-13-9-8-10-14-18/h8-16H,7,17H2,1-6H3.
What are the key properties of ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate?
ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate has a molecular weight of 550.51 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-iodo-3-phenylisochromen-1-yl]acetate is sourced from PubChem (CID 135026900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).