[4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate

C46H73FN4O12 — CID 139317711

IUPAC[4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
SMILESCC1(C)CC(C(=O)Oc2cc(OC(=O)C3CC(C)(C)N(O)C(C)(C)C3)c(OC(=O)C3CC(C)(C)N(O)C(C)(C)C3)c(OC(=O)C3CC(C)(C)N(O)C(C)(C)C3)c2F)CC(C)(C)N1O
InChIInChI=1S/C46H73FN4O12/c1-39(2)18-26(19-40(3,4)48(39)56)35(52)60-30-17-31(61-36(53)27-20-41(5,6)49(57)42(7,8)21-27)33(62-37(54)28-22-43(9,10)50(58)44(11,12)23-28)34(32(30)47)63-38(55)29-24-45(13,14)51(59)46(15,16)25-29/h17,26-29,56-59H,18-25H2,1-16H3
InChIKeyQQJMTBFZJZYUAI-UHFFFAOYSA-N
MW893.10 g/mol
LogP8.08
Rot. Bonds8

About [4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate

[4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate (PubChem CID 139317711) has the molecular formula C46H73FN4O12 and a molecular weight of 893.10 g/mol. Its IUPAC name is [4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
PubChem CID139317711
Molecular FormulaC46H73FN4O12
Molecular Weight893.10 g/mol
Exact Mass892.52
IUPAC Name[4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
SMILESCC1(C)CC(C(=O)Oc2cc(OC(=O)C3CC(C)(C)N(O)C(C)(C)C3)c(OC(=O)C3CC(C)(C)N(O)C(C)(C)C3)c(OC(=O)C3CC(C)(C)N(O)C(C)(C)C3)c2F)CC(C)(C)N1O
InChIInChI=1S/C46H73FN4O12/c1-39(2)18-26(19-40(3,4)48(39)56)35(52)60-30-17-31(61-36(53)27-20-41(5,6)49(57)42(7,8)21-27)33(62-37(54)28-22-43(9,10)50(58)44(11,12)23-28)34(32(30)47)63-38(55)29-24-45(13,14)51(59)46(15,16)25-29/h17,26-29,56-59H,18-25H2,1-16H3
InChIKeyQQJMTBFZJZYUAI-UHFFFAOYSA-N
XLogP8.08
TPSA199.08 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.10
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate?
The IUPAC name of [4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate (CID 139317711) is [4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate.
What is the SMILES notation for [4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate?
The canonical SMILES for [4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate is CC1(C)CC(C(=O)Oc2cc(OC(=O)C3CC(C)(C)N(O)C(C)(C)C3)c(OC(=O)C3CC(C)(C)N(O)C(C)(C)C3)c(OC(=O)C3CC(C)(C)N(O)C(C)(C)C3)c2F)CC(C)(C)N1O.
What is the InChIKey of [4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate?
The InChIKey is QQJMTBFZJZYUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H73FN4O12/c1-39(2)18-26(19-40(3,4)48(39)56)35(52)60-30-17-31(61-36(53)27-20-41(5,6)49(57)42(7,8)21-27)33(62-37(54)28-22-43(9,10)50(58)44(11,12)23-28)34(32(30)47)63-38(55)29-24-45(13,14)51(59)46(15,16)25-29/h17,26-29,56-59H,18-25H2,1-16H3.
What are the key properties of [4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate?
[4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate has a molecular weight of 893.10 g/mol, XLogP of 8.08, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2,3,5-tris[(1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carbonyl)oxy]phenyl] 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate is sourced from PubChem (CID 139317711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).