[(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate

C42H49F17N2O8Si — CID 23958371

About [(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate

[(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate (PubChem CID 23958371) has the molecular formula C42H49F17N2O8Si and a molecular weight of 1060.91 g/mol. Its IUPAC name is [(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate
• PubChem CID: 23958371
• Molecular Formula: C42H49F17N2O8Si
• Molecular Weight: 1060.91 g/mol
• Exact Mass: 1060.30
• IUPAC Name: [(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate
• SMILES: COc1ccc(NC(=O)O[C@@H](c2ccc(OCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc2)[C@@H](OC)/C(C)=C/C(C)=C/C(=O)NO)cc1
• InChI: InChI=1S/C42H49F17N2O8Si/c1-23(2)70(24(3)4,20-17-35(43,44)36(45,46)37(47,48)38(49,50)39(51,52)40(53,54)41(55,56)42(57,58)59)68-19-18-67-30-13-9-27(10-14-30)33(32(66-8)26(6)21-25(5)22-31(62)61-64)69-34(63)60-28-11-15-29(65-7)16-12-28/h9-16,21-24,32-33,64H,17-20H2,1-8H3,(H,60,63)(H,61,62)/b25-22+,26-21+/t32-,33-/m0/s1
• InChIKey: ODVJIEGKHVDRMU-RKHYNLGISA-N
• XLogP: 12.96
• TPSA: 124.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.91
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate?

The IUPAC name of [(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate (CID 23958371) is [(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate.

What is the SMILES notation for [(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate?

The canonical SMILES for [(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)O[C@@H](c2ccc(OCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc2)[C@@H](OC)/C(C)=C/C(C)=C/C(=O)NO)cc1.

What is the InChIKey of [(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate?

The InChIKey is ODVJIEGKHVDRMU-RKHYNLGISA-N. The full InChI is InChI=1S/C42H49F17N2O8Si/c1-23(2)70(24(3)4,20-17-35(43,44)36(45,46)37(47,48)38(49,50)39(51,52)40(53,54)41(55,56)42(57,58)59)68-19-18-67-30-13-9-27(10-14-30)33(32(66-8)26(6)21-25(5)22-31(62)61-64)69-34(63)60-28-11-15-29(65-7)16-12-28/h9-16,21-24,32-33,64H,17-20H2,1-8H3,(H,60,63)(H,61,62)/b25-22+,26-21+/t32-,33-/m0/s1.

What are the key properties of [(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate?

[(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate has a molecular weight of 1060.91 g/mol, XLogP of 12.96, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3E,5E)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-7-(hydroxyamino)-2-methoxy-3,5-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 23958371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).