4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one

C26H34O5Si — CID 10253459

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one
SMILESCOc1cc(C2=C(c3ccccc3)C(O[Si](C)(C)C(C)(C)C)CC2=O)cc(OC)c1OC
InChIInChI=1S/C26H34O5Si/c1-26(2,3)32(7,8)31-20-16-19(27)23(24(20)17-12-10-9-11-13-17)18-14-21(28-4)25(30-6)22(15-18)29-5/h9-15,20H,16H2,1-8H3
InChIKeyBTHXQXWATGNPEV-UHFFFAOYSA-N
MW454.64 g/mol
LogP5.99
Rot. Bonds7

About 4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one

4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one (PubChem CID 10253459) has the molecular formula C26H34O5Si and a molecular weight of 454.64 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one
PubChem CID10253459
Molecular FormulaC26H34O5Si
Molecular Weight454.64 g/mol
Exact Mass454.22
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one
SMILESCOc1cc(C2=C(c3ccccc3)C(O[Si](C)(C)C(C)(C)C)CC2=O)cc(OC)c1OC
InChIInChI=1S/C26H34O5Si/c1-26(2,3)32(7,8)31-20-16-19(27)23(24(20)17-12-10-9-11-13-17)18-14-21(28-4)25(30-6)22(15-18)29-5/h9-15,20H,16H2,1-8H3
InChIKeyBTHXQXWATGNPEV-UHFFFAOYSA-N
XLogP5.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one (CID 10253459) is 4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one is COc1cc(C2=C(c3ccccc3)C(O[Si](C)(C)C(C)(C)C)CC2=O)cc(OC)c1OC.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one?
The InChIKey is BTHXQXWATGNPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5Si/c1-26(2,3)32(7,8)31-20-16-19(27)23(24(20)17-12-10-9-11-13-17)18-14-21(28-4)25(30-6)22(15-18)29-5/h9-15,20H,16H2,1-8H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one?
4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one has a molecular weight of 454.64 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 10253459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).