[(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate

C25H22F5NO6 — CID 169150473

IUPAC[(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate
SMILESCC(=O)c1ccc(CNC(=O)[C@]2(O)CC/C=C\[C@H](OC(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C25H22F5NO6/c1-13(32)15-7-5-14(6-8-15)12-31-23(33)25(35)10-3-2-4-16(9-11-25)36-24(34)37-22-20(29)18(27)17(26)19(28)21(22)30/h2,4-8,16,35H,3,9-12H2,1H3,(H,31,33)/b4-2-/t16-,25-/m0/s1
InChIKeyPZUDVVVIBBJTLU-ASMKKBGMSA-N
MW527.44 g/mol
LogP4.65
Rot. Bonds6

About [(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate

[(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate (PubChem CID 169150473) has the molecular formula C25H22F5NO6 and a molecular weight of 527.44 g/mol. Its IUPAC name is [(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate.

Molecular Properties

Compound Name[(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate
PubChem CID169150473
Molecular FormulaC25H22F5NO6
Molecular Weight527.44 g/mol
Exact Mass527.14
IUPAC Name[(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate
SMILESCC(=O)c1ccc(CNC(=O)[C@]2(O)CC/C=C\[C@H](OC(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C25H22F5NO6/c1-13(32)15-7-5-14(6-8-15)12-31-23(33)25(35)10-3-2-4-16(9-11-25)36-24(34)37-22-20(29)18(27)17(26)19(28)21(22)30/h2,4-8,16,35H,3,9-12H2,1H3,(H,31,33)/b4-2-/t16-,25-/m0/s1
InChIKeyPZUDVVVIBBJTLU-ASMKKBGMSA-N
XLogP4.65
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate
CID 169150453
2-(4-acetylphenyl)-N-[(4-acetylphenyl)methyl]acetamide
CID 167869260
(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide
CID 169150452
N-[(4-acetylphenyl)methyl]propanamide
CID 20825268
1-hydroxy-N-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 140694545
methyl 4-[[[2-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]methyl]benzoate
CID 9065473
1-N-(4-acetylphenyl)-2-N-[(4-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135543
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
4-(acetamidomethyl)benzoyl chloride
CID 13131539
4-(acetamidomethyl)benzoate
CID 4573914
(3R)-1-(4-acetylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088314
ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide
CID 156824726

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate?
The IUPAC name of [(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate (CID 169150473) is [(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate.
What is the SMILES notation for [(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate?
The canonical SMILES for [(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate is CC(=O)c1ccc(CNC(=O)[C@]2(O)CC/C=C\[C@H](OC(=O)Oc3c(F)c(F)c(F)c(F)c3F)CC2)cc1.
What is the InChIKey of [(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate?
The InChIKey is PZUDVVVIBBJTLU-ASMKKBGMSA-N. The full InChI is InChI=1S/C25H22F5NO6/c1-13(32)15-7-5-14(6-8-15)12-31-23(33)25(35)10-3-2-4-16(9-11-25)36-24(34)37-22-20(29)18(27)17(26)19(28)21(22)30/h2,4-8,16,35H,3,9-12H2,1H3,(H,31,33)/b4-2-/t16-,25-/m0/s1.
What are the key properties of [(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate?
[(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate has a molecular weight of 527.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate is sourced from PubChem (CID 169150473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).