2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate

C37H47NO6Si — CID 72527253

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate
SMILESCC(C)(C)OC(=O)NCCOCCOC(=O)C(C=Cc1ccccc1)=CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H47NO6Si/c1-36(2,3)44-35(40)38-25-27-41-28-29-42-34(39)31(23-22-30-16-10-7-11-17-30)24-26-43-45(37(4,5)6,32-18-12-8-13-19-32)33-20-14-9-15-21-33/h7-24H,25-29H2,1-6H3,(H,38,40)
InChIKeyJYEHTBGZJYOETA-UHFFFAOYSA-N
MW629.87 g/mol
LogP6.29
Rot. Bonds14

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate (PubChem CID 72527253) has the molecular formula C37H47NO6Si and a molecular weight of 629.87 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate
PubChem CID72527253
Molecular FormulaC37H47NO6Si
Molecular Weight629.87 g/mol
Exact Mass629.32
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate
SMILESCC(C)(C)OC(=O)NCCOCCOC(=O)C(C=Cc1ccccc1)=CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H47NO6Si/c1-36(2,3)44-35(40)38-25-27-41-28-29-42-34(39)31(23-22-30-16-10-7-11-17-30)24-26-43-45(37(4,5)6,32-18-12-8-13-19-32)33-20-14-9-15-21-33/h7-24H,25-29H2,1-6H3,(H,38,40)
InChIKeyJYEHTBGZJYOETA-UHFFFAOYSA-N
XLogP6.29
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.87
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate (CID 72527253) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate is CC(C)(C)OC(=O)NCCOCCOC(=O)C(C=Cc1ccccc1)=CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate?
The InChIKey is JYEHTBGZJYOETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47NO6Si/c1-36(2,3)44-35(40)38-25-27-41-28-29-42-34(39)31(23-22-30-16-10-7-11-17-30)24-26-43-45(37(4,5)6,32-18-12-8-13-19-32)33-20-14-9-15-21-33/h7-24H,25-29H2,1-6H3,(H,38,40).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate has a molecular weight of 629.87 g/mol, XLogP of 6.29, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2-(2-phenylethenyl)but-2-enoate is sourced from PubChem (CID 72527253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).