1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one

C29H48O3SSi2 — CID 20636284

IUPAC1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1cc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cs1
InChIInChI=1S/C29H48O3SSi2/c1-12-26(30)27-18-23(21-33-27)14-13-22-15-16-24(19-31-34(8,9)28(2,3)4)25(17-22)20-32-35(10,11)29(5,6)7/h15-18,21H,12-14,19-20H2,1-11H3
InChIKeyGWULLLKBKKYNOY-UHFFFAOYSA-N
MW532.94 g/mol
LogP9.17
Rot. Bonds11

About 1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one

1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one (PubChem CID 20636284) has the molecular formula C29H48O3SSi2 and a molecular weight of 532.94 g/mol. Its IUPAC name is 1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one
PubChem CID20636284
Molecular FormulaC29H48O3SSi2
Molecular Weight532.94 g/mol
Exact Mass532.29
IUPAC Name1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1cc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cs1
InChIInChI=1S/C29H48O3SSi2/c1-12-26(30)27-18-23(21-33-27)14-13-22-15-16-24(19-31-34(8,9)28(2,3)4)25(17-22)20-32-35(10,11)29(5,6)7/h15-18,21H,12-14,19-20H2,1-11H3
InChIKeyGWULLLKBKKYNOY-UHFFFAOYSA-N
XLogP9.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.94
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one (CID 20636284) is 1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one is CCC(=O)c1cc(CCc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)cs1.
What is the InChIKey of 1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one?
The InChIKey is GWULLLKBKKYNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O3SSi2/c1-12-26(30)27-18-23(21-33-27)14-13-22-15-16-24(19-31-34(8,9)28(2,3)4)25(17-22)20-32-35(10,11)29(5,6)7/h15-18,21H,12-14,19-20H2,1-11H3.
What are the key properties of 1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one?
1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one has a molecular weight of 532.94 g/mol, XLogP of 9.17, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 20636284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).