methyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate

C33H37F3N3O4Si+ — CID 123931000

IUPACmethyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)c(C4=CC=[C+]C=C4)n3COCC[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C33H37F3N3O4Si/c1-32(2,31(40)41-3)21-43-26-15-12-23(13-16-26)27-17-14-25(20-37-27)30-38-29(33(34,35)36)28(24-10-8-7-9-11-24)39(30)22-42-18-19-44(4,5)6/h8-17,20H,18-19,21-22H2,1-6H3/q+1
InChIKeyQWALKVKHSRHEKA-UHFFFAOYSA-N
MW624.76 g/mol
LogP7.83
Rot. Bonds12

About methyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate

methyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate (PubChem CID 123931000) has the molecular formula C33H37F3N3O4Si+ and a molecular weight of 624.76 g/mol. Its IUPAC name is methyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
PubChem CID123931000
Molecular FormulaC33H37F3N3O4Si+
Molecular Weight624.76 g/mol
Exact Mass624.25
IUPAC Namemethyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)c(C4=CC=[C+]C=C4)n3COCC[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C33H37F3N3O4Si/c1-32(2,31(40)41-3)21-43-26-15-12-23(13-16-26)27-17-14-25(20-37-27)30-38-29(33(34,35)36)28(24-10-8-7-9-11-24)39(30)22-42-18-19-44(4,5)6/h8-17,20H,18-19,21-22H2,1-6H3/q+1
InChIKeyQWALKVKHSRHEKA-UHFFFAOYSA-N
XLogP7.83
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate with MolForge

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Related Compounds

(E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid
CID 126752344
7-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179283
5-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179296
3,6-Bis(4-isopropoxyphenyl)imidazo[1,2-a]pyridine
CID 134179604
8-(2-Fluoro-benzyl)-2-(4-methoxy-phenyl)-3-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-5-oxo-5,8-dihydro-imidazo[1,2-a]pyrimidine-6-carboxylic acid ethyl ester
CID 44309582
8-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179304
6-[4-(Difluoromethoxy)phenyl]-3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179613
6-(4-Fluorophenyl)-3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179818
8-(2-Fluoro-benzyl)-2-(4-methoxy-phenyl)-3-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-5-oxo-5,8-dihydro-imidazo[1,2-a]pyrimidine-6-carboxylic acid 1-ethyl-propyl ester
CID 44309525
6-(2-Fluoro-4-propan-2-yloxyphenyl)-3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179847
2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]pyridin-2-yl]phenoxy]propanoic acid
CID 57383961
2,2-dimethyl-3-(4-{5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-pyridin-2-yl}phenoxy)propanoic acid
CID 57410854

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate (CID 123931000) is methyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)c(C4=CC=[C+]C=C4)n3COCC[Si](C)(C)C)cn2)cc1.
What is the InChIKey of methyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
The InChIKey is QWALKVKHSRHEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N3O4Si/c1-32(2,31(40)41-3)21-43-26-15-12-23(13-16-26)27-17-14-25(20-37-27)30-38-29(33(34,35)36)28(24-10-8-7-9-11-24)39(30)22-42-18-19-44(4,5)6/h8-17,20H,18-19,21-22H2,1-6H3/q+1.
What are the key properties of methyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
methyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate has a molecular weight of 624.76 g/mol, XLogP of 7.83, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 123931000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).