(E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid

C23H30O4Si — CID 139770385

IUPAC(E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cccc(Oc2ccc(CO[Si](C)(C)C(C)(C)C)cc2)c1)C(=O)O
InChIInChI=1S/C23H30O4Si/c1-17(22(24)25)14-19-8-7-9-21(15-19)27-20-12-10-18(11-13-20)16-26-28(5,6)23(2,3)4/h7-15H,16H2,1-6H3,(H,24,25)/b17-14+
InChIKeyOXSXZRLHYOLIHY-SAPNQHFASA-N
MW398.58 g/mol
LogP6.49
Rot. Bonds7

About (E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid

(E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid (PubChem CID 139770385) has the molecular formula C23H30O4Si and a molecular weight of 398.58 g/mol. Its IUPAC name is (E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid
PubChem CID139770385
Molecular FormulaC23H30O4Si
Molecular Weight398.58 g/mol
Exact Mass398.19
IUPAC Name(E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cccc(Oc2ccc(CO[Si](C)(C)C(C)(C)C)cc2)c1)C(=O)O
InChIInChI=1S/C23H30O4Si/c1-17(22(24)25)14-19-8-7-9-21(15-19)27-20-12-10-18(11-13-20)16-26-28(5,6)23(2,3)4/h7-15H,16H2,1-6H3,(H,24,25)/b17-14+
InChIKeyOXSXZRLHYOLIHY-SAPNQHFASA-N
XLogP6.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid (CID 139770385) is (E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1cccc(Oc2ccc(CO[Si](C)(C)C(C)(C)C)cc2)c1)C(=O)O.
What is the InChIKey of (E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is OXSXZRLHYOLIHY-SAPNQHFASA-N. The full InChI is InChI=1S/C23H30O4Si/c1-17(22(24)25)14-19-8-7-9-21(15-19)27-20-12-10-18(11-13-20)16-26-28(5,6)23(2,3)4/h7-15H,16H2,1-6H3,(H,24,25)/b17-14+.
What are the key properties of (E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 398.58 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 139770385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).