methyl (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate

C24H31ClO3Si — CID 135056174

IUPACmethyl (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate
SMILESCOC(=O)[C@@H](c1ccc(Cl)cc1)[C@H](/C=C/c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H31ClO3Si/c1-24(2,3)29(5,6)28-21(17-12-18-10-8-7-9-11-18)22(23(26)27-4)19-13-15-20(25)16-14-19/h7-17,21-22H,1-6H3/b17-12+/t21-,22-/m0/s1
InChIKeyDWTUNXBJHIDIGQ-XIEWFSOVSA-N
MW431.05 g/mol
LogP6.70
Rot. Bonds7

About methyl (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate

methyl (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate (PubChem CID 135056174) has the molecular formula C24H31ClO3Si and a molecular weight of 431.05 g/mol. Its IUPAC name is methyl (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate
PubChem CID135056174
Molecular FormulaC24H31ClO3Si
Molecular Weight431.05 g/mol
Exact Mass430.17
IUPAC Namemethyl (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate
SMILESCOC(=O)[C@@H](c1ccc(Cl)cc1)[C@H](/C=C/c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H31ClO3Si/c1-24(2,3)29(5,6)28-21(17-12-18-10-8-7-9-11-18)22(23(26)27-4)19-13-15-20(25)16-14-19/h7-17,21-22H,1-6H3/b17-12+/t21-,22-/m0/s1
InChIKeyDWTUNXBJHIDIGQ-XIEWFSOVSA-N
XLogP6.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.05
LogP ≤ 56.70
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,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate?
The IUPAC name of methyl (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate (CID 135056174) is methyl (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate.
What is the SMILES notation for methyl (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate?
The canonical SMILES for methyl (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate is COC(=O)[C@@H](c1ccc(Cl)cc1)[C@H](/C=C/c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate?
The InChIKey is DWTUNXBJHIDIGQ-XIEWFSOVSA-N. The full InChI is InChI=1S/C24H31ClO3Si/c1-24(2,3)29(5,6)28-21(17-12-18-10-8-7-9-11-18)22(23(26)27-4)19-13-15-20(25)16-14-19/h7-17,21-22H,1-6H3/b17-12+/t21-,22-/m0/s1.
What are the key properties of methyl (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate?
methyl (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate has a molecular weight of 431.05 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)-5-phenylpent-4-enoate is sourced from PubChem (CID 135056174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).