[(E,1R,2R)-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)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate

C40H45F19N2O6Si — CID 23789262

About [(E,1R,2R)-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)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate

[(E,1R,2R)-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)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate (PubChem CID 23789262) has the molecular formula C40H45F19N2O6Si and a molecular weight of 1038.86 g/mol. Its IUPAC name is [(E,1R,2R)-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)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-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)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate
• PubChem CID: 23789262
• Molecular Formula: C40H45F19N2O6Si
• Molecular Weight: 1038.86 g/mol
• Exact Mass: 1038.27
• IUPAC Name: [(E,1R,2R)-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)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate
• SMILES: C/C(=C\CC[C@@H](C)[C@@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(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)cc1)C(=O)NO
• InChI: InChI=1S/C40H45F19N2O6Si/c1-21(2)68(22(3)4,19-16-33(43,44)34(45,46)35(47,48)36(49,50)37(51,52)38(53,54)39(55,56)40(57,58)59)66-18-17-65-27-13-10-25(11-14-27)30(23(5)8-7-9-24(6)31(62)61-64)67-32(63)60-29-15-12-26(41)20-28(29)42/h9-15,20-23,30,64H,7-8,16-19H2,1-6H3,(H,60,63)(H,61,62)/b24-9+/t23-,30-/m1/s1
• InChIKey: JJGVPEJEFFYONZ-WEWUCTHYSA-N
• XLogP: 13.68
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.86
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 [(E,1R,2R)-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)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate?

The IUPAC name of [(E,1R,2R)-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)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate (CID 23789262) is [(E,1R,2R)-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)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate.

What is the SMILES notation for [(E,1R,2R)-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)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate?

The canonical SMILES for [(E,1R,2R)-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)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate is C/C(=C\CC[C@@H](C)[C@@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(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)cc1)C(=O)NO.

What is the InChIKey of [(E,1R,2R)-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)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate?

The InChIKey is JJGVPEJEFFYONZ-WEWUCTHYSA-N. The full InChI is InChI=1S/C40H45F19N2O6Si/c1-21(2)68(22(3)4,19-16-33(43,44)34(45,46)35(47,48)36(49,50)37(51,52)38(53,54)39(55,56)40(57,58)59)66-18-17-65-27-13-10-25(11-14-27)30(23(5)8-7-9-24(6)31(62)61-64)67-32(63)60-29-15-12-26(41)20-28(29)42/h9-15,20-23,30,64H,7-8,16-19H2,1-6H3,(H,60,63)(H,61,62)/b24-9+/t23-,30-/m1/s1.

What are the key properties of [(E,1R,2R)-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)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate?

[(E,1R,2R)-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)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 1038.86 g/mol, XLogP of 13.68, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-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)-2,6-dimethyl-7-oxohept-5-enyl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 23789262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).