methyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate

C21H32F2O3Si — CID 102105191

IUPACmethyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate
SMILESCOC(=O)C(F)(F)/C=C/c1ccccc1CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H32F2O3Si/c1-15(2)27(16(3)4,17(5)6)26-14-19-11-9-8-10-18(19)12-13-21(22,23)20(24)25-7/h8-13,15-17H,14H2,1-7H3/b13-12+
InChIKeyUVYZTRBIGCCVGT-OUKQBFOZSA-N
MW398.57 g/mol
LogP6.20
Rot. Bonds9

About methyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate

methyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate (PubChem CID 102105191) has the molecular formula C21H32F2O3Si and a molecular weight of 398.57 g/mol. Its IUPAC name is methyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate
PubChem CID102105191
Molecular FormulaC21H32F2O3Si
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Namemethyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate
SMILESCOC(=O)C(F)(F)/C=C/c1ccccc1CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H32F2O3Si/c1-15(2)27(16(3)4,17(5)6)26-14-19-11-9-8-10-18(19)12-13-21(22,23)20(24)25-7/h8-13,15-17H,14H2,1-7H3/b13-12+
InChIKeyUVYZTRBIGCCVGT-OUKQBFOZSA-N
XLogP6.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate?
The IUPAC name of methyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate (CID 102105191) is methyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate.
What is the SMILES notation for methyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate?
The canonical SMILES for methyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate is COC(=O)C(F)(F)/C=C/c1ccccc1CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of methyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate?
The InChIKey is UVYZTRBIGCCVGT-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H32F2O3Si/c1-15(2)27(16(3)4,17(5)6)26-14-19-11-9-8-10-18(19)12-13-21(22,23)20(24)25-7/h8-13,15-17H,14H2,1-7H3/b13-12+.
What are the key properties of methyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate?
methyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate has a molecular weight of 398.57 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate is sourced from PubChem (CID 102105191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).