bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate

C42H60FN3O6 — CID 118874491

IUPACbis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)c(C(=O)OC4CC(C)(C)NC(C)(C)C4)c3)cc2F)CC(C)(C)N1
InChIInChI=1S/C42H60FN3O6/c1-37(2)19-27(20-38(3,4)44-37)50-34(47)30-15-13-25(17-32(30)36(49)52-29-23-41(9,10)46-42(11,12)24-29)26-14-16-31(33(43)18-26)35(48)51-28-21-39(5,6)45-40(7,8)22-28/h13-18,27-29,44-46H,19-24H2,1-12H3
InChIKeyAWYNEVQULQNNEQ-UHFFFAOYSA-N
MW721.96 g/mol
LogP7.89
Rot. Bonds7

About bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate

bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate (PubChem CID 118874491) has the molecular formula C42H60FN3O6 and a molecular weight of 721.96 g/mol. Its IUPAC name is bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate
PubChem CID118874491
Molecular FormulaC42H60FN3O6
Molecular Weight721.96 g/mol
Exact Mass721.45
IUPAC Namebis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)c(C(=O)OC4CC(C)(C)NC(C)(C)C4)c3)cc2F)CC(C)(C)N1
InChIInChI=1S/C42H60FN3O6/c1-37(2)19-27(20-38(3,4)44-37)50-34(47)30-15-13-25(17-32(30)36(49)52-29-23-41(9,10)46-42(11,12)24-29)26-14-16-31(33(43)18-26)35(48)51-28-21-39(5,6)45-40(7,8)22-28/h13-18,27-29,44-46H,19-24H2,1-12H3
InChIKeyAWYNEVQULQNNEQ-UHFFFAOYSA-N
XLogP7.89
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.96
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate
CID 129197853
2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbenzoic acid
CID 5194167
(2,2,6,6-tetramethylpiperidin-4-yl) 4-cyclohepta-2,4,6-trien-1-yl-2,5-difluorobenzoate
CID 129197862
(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzoylbenzoate
CID 10904615
(2,2,6,6-tetramethylpiperidin-4-yl) 6-cyclohepta-2,4,6-trien-1-yl-3-fluoronaphthalene-2-carboxylate
CID 129197909
tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate
CID 122418717
bis(2,2,6,6-tetramethylpiperidin-4-yl) naphthalene-2,7-dicarboxylate
CID 118874290
bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate
CID 118874493
5-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbenzene-1,3-dicarboxylic acid
CID 70231600
(2,2,6,6-tetramethylpiperidin-4-yl) 8-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylnaphthalen-2-yl]naphthalene-1-carboxylate
CID 118874333
(2,2,6,6-tetramethylpiperidin-4-yl) pyridine-4-carboxylate
CID 19790577
(2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]pyrimidine-2-carboxylate
CID 118874514

Frequently Asked Questions

What is the IUPAC name of bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate?
The IUPAC name of bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate (CID 118874491) is bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate?
The canonical SMILES for bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate is CC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)c(C(=O)OC4CC(C)(C)NC(C)(C)C4)c3)cc2F)CC(C)(C)N1.
What is the InChIKey of bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate?
The InChIKey is AWYNEVQULQNNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60FN3O6/c1-37(2)19-27(20-38(3,4)44-37)50-34(47)30-15-13-25(17-32(30)36(49)52-29-23-41(9,10)46-42(11,12)24-29)26-14-16-31(33(43)18-26)35(48)51-28-21-39(5,6)45-40(7,8)22-28/h13-18,27-29,44-46H,19-24H2,1-12H3.
What are the key properties of bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate?
bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate has a molecular weight of 721.96 g/mol, XLogP of 7.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 118874491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).