[(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate

C41H47F17N2O7Si — CID 23986247

IUPAC[(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(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](C)/C(C)=C/C=C/C(=O)NO)cc1
InChIInChI=1S/C41H47F17N2O7Si/c1-23(2)68(24(3)4,22-19-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58)66-21-20-65-30-15-11-27(12-16-30)32(26(6)25(5)9-8-10-31(61)60-63)67-33(62)59-28-13-17-29(64-7)18-14-28/h8-18,23-24,26,32,63H,19-22H2,1-7H3,(H,59,62)(H,60,61)/b10-8+,25-9+/t26-,32-/m1/s1
InChIKeyAUXGDZHORLGQIR-JDYXBOKUSA-N
MW1030.89 g/mol
LogP13.19
Rot. Bonds24

About [(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate

[(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate (PubChem CID 23986247) has the molecular formula C41H47F17N2O7Si and a molecular weight of 1030.89 g/mol. Its IUPAC name is [(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate
PubChem CID23986247
Molecular FormulaC41H47F17N2O7Si
Molecular Weight1030.89 g/mol
Exact Mass1030.29
IUPAC Name[(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate
SMILESCOc1ccc(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](C)/C(C)=C/C=C/C(=O)NO)cc1
InChIInChI=1S/C41H47F17N2O7Si/c1-23(2)68(24(3)4,22-19-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58)66-21-20-65-30-15-11-27(12-16-30)32(26(6)25(5)9-8-10-31(61)60-63)67-33(62)59-28-13-17-29(64-7)18-14-28/h8-18,23-24,26,32,63H,19-22H2,1-7H3,(H,59,62)(H,60,61)/b10-8+,25-9+/t26-,32-/m1/s1
InChIKeyAUXGDZHORLGQIR-JDYXBOKUSA-N
XLogP13.19
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.89
LogP ≤ 513.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze [(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate?
The IUPAC name of [(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate (CID 23986247) is [(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [(1R,2R,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)-2,3-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](C)/C(C)=C/C=C/C(=O)NO)cc1.
What is the InChIKey of [(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate?
The InChIKey is AUXGDZHORLGQIR-JDYXBOKUSA-N. The full InChI is InChI=1S/C41H47F17N2O7Si/c1-23(2)68(24(3)4,22-19-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58)66-21-20-65-30-15-11-27(12-16-30)32(26(6)25(5)9-8-10-31(61)60-63)67-33(62)59-28-13-17-29(64-7)18-14-28/h8-18,23-24,26,32,63H,19-22H2,1-7H3,(H,59,62)(H,60,61)/b10-8+,25-9+/t26-,32-/m1/s1.
What are the key properties of [(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate?
[(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate has a molecular weight of 1030.89 g/mol, XLogP of 13.19, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,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)-2,3-dimethyl-7-oxohepta-3,5-dienyl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 23986247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).