trans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate

C27H34N2O4Si — CID 59641866

IUPACtrans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1c1nc(-c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(OC)cc1
InChIInChI=1S/C27H34N2O4Si/c1-31-21-13-11-19(12-14-21)25-24(22-17-23(22)27(30)32-2)28-26(20-9-7-6-8-10-20)29(25)18-33-15-16-34(3,4)5/h6-14,22-23H,15-18H2,1-5H3/t22-,23-/m0/s1
InChIKeySRVASJARWLSJKB-GOTSBHOMSA-N
MW478.67 g/mol
LogP5.81
Rot. Bonds10

About trans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 59641866) has the molecular formula C27H34N2O4Si and a molecular weight of 478.67 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate
PubChem CID59641866
Molecular FormulaC27H34N2O4Si
Molecular Weight478.67 g/mol
Exact Mass478.23
IUPAC Nametrans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1c1nc(-c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(OC)cc1
InChIInChI=1S/C27H34N2O4Si/c1-31-21-13-11-19(12-14-21)25-24(22-17-23(22)27(30)32-2)28-26(20-9-7-6-8-10-20)29(25)18-33-15-16-34(3,4)5/h6-14,22-23H,15-18H2,1-5H3/t22-,23-/m0/s1
InChIKeySRVASJARWLSJKB-GOTSBHOMSA-N
XLogP5.81
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate (CID 59641866) is trans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1c1nc(-c2ccccc2)n(COCC[Si](C)(C)C)c1-c1ccc(OC)cc1.
What is the InChIKey of trans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is SRVASJARWLSJKB-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H34N2O4Si/c1-31-21-13-11-19(12-14-21)25-24(22-17-23(22)27(30)32-2)28-26(20-9-7-6-8-10-20)29(25)18-33-15-16-34(3,4)5/h6-14,22-23H,15-18H2,1-5H3/t22-,23-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 478.67 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[5-(4-methoxyphenyl)-2-phenyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 59641866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).