ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate

C34H50N2O5Si — CID 67423038

About ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate

ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate (PubChem CID 67423038) has the molecular formula C34H50N2O5Si and a molecular weight of 594.87 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate
• PubChem CID: 67423038
• Molecular Formula: C34H50N2O5Si
• Molecular Weight: 594.87 g/mol
• Exact Mass: 594.35
• IUPAC Name: ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(C)n(C[C@@H](CCCc2ccccc2)C(O[Si](C)(C)C(C)(C)C)c2cc(OC)c(C)c(OC)c2)n1
• InChI: InChI=1S/C34H50N2O5Si/c1-11-40-33(37)29-20-24(2)36(35-29)23-27(19-15-18-26-16-13-12-14-17-26)32(41-42(9,10)34(4,5)6)28-21-30(38-7)25(3)31(22-28)39-8/h12-14,16-17,20-22,27,32H,11,15,18-19,23H2,1-10H3/t27-,32?/m1/s1
• InChIKey: QJVSWHXOMSBROV-XIDOUCRZSA-N
• XLogP: 8.10
• TPSA: 71.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.87
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate?

The IUPAC name of ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate (CID 67423038) is ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate.

What is the SMILES notation for ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate?

The canonical SMILES for ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(C[C@@H](CCCc2ccccc2)C(O[Si](C)(C)C(C)(C)C)c2cc(OC)c(C)c(OC)c2)n1.

What is the InChIKey of ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate?

The InChIKey is QJVSWHXOMSBROV-XIDOUCRZSA-N. The full InChI is InChI=1S/C34H50N2O5Si/c1-11-40-33(37)29-20-24(2)36(35-29)23-27(19-15-18-26-16-13-12-14-17-26)32(41-42(9,10)34(4,5)6)28-21-30(38-7)25(3)31(22-28)39-8/h12-14,16-17,20-22,27,32H,11,15,18-19,23H2,1-10H3/t27-,32?/m1/s1.

What are the key properties of ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate?

ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 594.87 g/mol, XLogP of 8.10, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-5-phenylpentyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 67423038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).