(E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid

C23H20O4Si — CID 140980958

IUPAC(E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid
SMILESCOC(=O)/C(=C\C(=O)O)[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20O4Si/c1-27-23(26)21(17-22(24)25)28(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3,(H,24,25)/b21-17+
InChIKeyWKPNRPDJBYKRQC-HEHNFIMWSA-N
MW388.50 g/mol
LogP1.88
Rot. Bonds6

About (E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid

(E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid (PubChem CID 140980958) has the molecular formula C23H20O4Si and a molecular weight of 388.50 g/mol. Its IUPAC name is (E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid
PubChem CID140980958
Molecular FormulaC23H20O4Si
Molecular Weight388.50 g/mol
Exact Mass388.11
IUPAC Name(E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid
SMILESCOC(=O)/C(=C\C(=O)O)[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20O4Si/c1-27-23(26)21(17-22(24)25)28(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3,(H,24,25)/b21-17+
InChIKeyWKPNRPDJBYKRQC-HEHNFIMWSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 51.88
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid?
The IUPAC name of (E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid (CID 140980958) is (E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid.
What is the SMILES notation for (E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid?
The canonical SMILES for (E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid is COC(=O)/C(=C\C(=O)O)[Si](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid?
The InChIKey is WKPNRPDJBYKRQC-HEHNFIMWSA-N. The full InChI is InChI=1S/C23H20O4Si/c1-27-23(26)21(17-22(24)25)28(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3,(H,24,25)/b21-17+.
What are the key properties of (E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid?
(E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid has a molecular weight of 388.50 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-4-oxo-3-triphenylsilylbut-2-enoic acid is sourced from PubChem (CID 140980958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).