dimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate

C21H31FO5Si — CID 134854442

IUPACdimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate
SMILESCC[Si](CC)(CC)OC(C(F)=CCC(C(=O)OC)C(=O)OC)c1ccccc1
InChIInChI=1S/C21H31FO5Si/c1-6-28(7-2,8-3)27-19(16-12-10-9-11-13-16)18(22)15-14-17(20(23)25-4)21(24)26-5/h9-13,15,17,19H,6-8,14H2,1-5H3
InChIKeyDLNYWWDLZCRXTJ-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.96
Rot. Bonds11

About dimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate

dimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate (PubChem CID 134854442) has the molecular formula C21H31FO5Si and a molecular weight of 410.56 g/mol. Its IUPAC name is dimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate
PubChem CID134854442
Molecular FormulaC21H31FO5Si
Molecular Weight410.56 g/mol
Exact Mass410.19
IUPAC Namedimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate
SMILESCC[Si](CC)(CC)OC(C(F)=CCC(C(=O)OC)C(=O)OC)c1ccccc1
InChIInChI=1S/C21H31FO5Si/c1-6-28(7-2,8-3)27-19(16-12-10-9-11-13-16)18(22)15-14-17(20(23)25-4)21(24)26-5/h9-13,15,17,19H,6-8,14H2,1-5H3
InChIKeyDLNYWWDLZCRXTJ-UHFFFAOYSA-N
XLogP4.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[Tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-2-one
CID 10956840
Methyl 2,2-dimethyl-3-phenyl-3-trimethylsilyloxypropanoate
CID 11747964
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 11611889
methyl (E)-4-(2-fluorophenyl)-4-triethylsilyloxybut-2-enoate
CID 71484202
(1-Phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate
CID 91306557
methyl (E)-2,2-difluoro-4-[2-[tri(propan-2-yl)silyloxymethyl]phenyl]but-3-enoate
CID 102105191
dibenzyl (S,Z)-2-(4-((tert-butyldimethylsilyl)oxy)-9-fluoronona-1,4-dien-3-yl)malonate
CID 134813817
(3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 134950416
dimethyl 2-[(Z)-3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl]propanedioate
CID 177852674
3-Phenyl-3-trimethylsilyloxypropanoic acid, trimethylsilyl ester
CID 553300
methyl (3S)-3-(3,5-dimethylphenyl)-2,2-dimethyl-3-trimethylsilyloxypropanoate
CID 58567239
propan-2-yl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,5-dimethylphenyl)propanoate
CID 58567240

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate?
The IUPAC name of dimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate (CID 134854442) is dimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate?
The canonical SMILES for dimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate is CC[Si](CC)(CC)OC(C(F)=CCC(C(=O)OC)C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate?
The InChIKey is DLNYWWDLZCRXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO5Si/c1-6-28(7-2,8-3)27-19(16-12-10-9-11-13-16)18(22)15-14-17(20(23)25-4)21(24)26-5/h9-13,15,17,19H,6-8,14H2,1-5H3.
What are the key properties of dimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate?
dimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate has a molecular weight of 410.56 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-fluoro-4-phenyl-4-triethylsilyloxybut-2-enyl)propanedioate is sourced from PubChem (CID 134854442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).