ethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate

C39H55Cl2FN2O9Si — CID 169323871

IUPACethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(OCCCc2c(C)nn(COCC[Si](C)(C)C)c2COCCCOCCCOc2c(Cl)cc(CCC(=O)OC)cc2Cl)c1
InChIInChI=1S/C39H55Cl2FN2O9Si/c1-7-51-39(46)30-13-14-34(42)36(25-30)52-19-8-11-31-28(2)43-44(27-50-21-22-54(4,5)6)35(31)26-49-18-9-16-48-17-10-20-53-38-32(40)23-29(24-33(38)41)12-15-37(45)47-3/h13-14,23-25H,7-12,15-22,26-27H2,1-6H3
InChIKeyXXAORJMSPVPRIK-UHFFFAOYSA-N
MW813.86 g/mol
LogP8.64
Rot. Bonds26

About ethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate

ethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate (PubChem CID 169323871) has the molecular formula C39H55Cl2FN2O9Si and a molecular weight of 813.86 g/mol. Its IUPAC name is ethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate
PubChem CID169323871
Molecular FormulaC39H55Cl2FN2O9Si
Molecular Weight813.86 g/mol
Exact Mass812.30
IUPAC Nameethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate
SMILESCCOC(=O)c1ccc(F)c(OCCCc2c(C)nn(COCC[Si](C)(C)C)c2COCCCOCCCOc2c(Cl)cc(CCC(=O)OC)cc2Cl)c1
InChIInChI=1S/C39H55Cl2FN2O9Si/c1-7-51-39(46)30-13-14-34(42)36(25-30)52-19-8-11-31-28(2)43-44(27-50-21-22-54(4,5)6)35(31)26-49-18-9-16-48-17-10-20-53-38-32(40)23-29(24-33(38)41)12-15-37(45)47-3/h13-14,23-25H,7-12,15-22,26-27H2,1-6H3
InChIKeyXXAORJMSPVPRIK-UHFFFAOYSA-N
XLogP8.64
TPSA116.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.86
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate with MolForge

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Related Compounds

methyl 4-fluoro-3-[3-[5-methyl-3-[(2,2,2-trichloroethanimidoyl)oxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]benzoate
CID 169323819
ethyl 4-fluoro-3-[3-[3-(hydroxymethyl)-5-methyl-1H-pyrazol-4-yl]propoxy]benzoate
CID 170372202
methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate
CID 171630161
ethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate
CID 169323821
ethyl 6-oxo-1-(2-trimethylsilylethoxymethyl)pyrimidine-4-carboxylate
CID 59006647
ethyl 4-[(3-chloro-4-fluorophenyl)methoxy]benzoate
CID 103037722
ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate
CID 151106349
methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate
CID 67494639
methyl 4-amino-3-(3-ethoxypropoxy)benzoate
CID 65180377
ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate
CID 145190736
2-(dimethylamino)ethyl 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluorobenzoate
CID 167448397
ethyl 3-[(4-chlorophenyl)methoxy]-4-methoxybenzoate
CID 91681694

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate?
The IUPAC name of ethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate (CID 169323871) is ethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate.
What is the SMILES notation for ethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate?
The canonical SMILES for ethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate is CCOC(=O)c1ccc(F)c(OCCCc2c(C)nn(COCC[Si](C)(C)C)c2COCCCOCCCOc2c(Cl)cc(CCC(=O)OC)cc2Cl)c1.
What is the InChIKey of ethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate?
The InChIKey is XXAORJMSPVPRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55Cl2FN2O9Si/c1-7-51-39(46)30-13-14-34(42)36(25-30)52-19-8-11-31-28(2)43-44(27-50-21-22-54(4,5)6)35(31)26-49-18-9-16-48-17-10-20-53-38-32(40)23-29(24-33(38)41)12-15-37(45)47-3/h13-14,23-25H,7-12,15-22,26-27H2,1-6H3.
What are the key properties of ethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate?
ethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate has a molecular weight of 813.86 g/mol, XLogP of 8.64, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[5-[3-[3-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]propoxy]propoxymethyl]-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]propoxy]-4-fluorobenzoate is sourced from PubChem (CID 169323871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).