bis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate

C49H55F3N4O18S — CID 157121744

IUPACbis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate
SMILESCOCCOCOC(=O)c1cc(O)c(C)cc1-c1ccc(C(=O)NCC2CC2)nc1C.COCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(C)cc1-c1ccc(C(=O)NCC2CC2)nc1C.O=C=O.O=C=O
InChIInChI=1S/C24H27F3N2O8S.C23H28N2O6.2CO2/c1-14-10-18(17-6-7-20(29-15(17)2)22(30)28-12-16-4-5-16)19(23(31)36-13-35-9-8-34-3)11-21(14)37-38(32,33)24(25,26)27;1-14-10-18(19(11-21(14)26)23(28)31-13-30-9-8-29-3)17-6-7-20(25-15(17)2)22(27)24-12-16-4-5-16;2*2-1-3/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3,(H,28,30);6-7,10-11,16,26H,4-5,8-9,12-13H2,1-3H3,(H,24,27);;
InChIKeyAIAYZAZQLUZURG-UHFFFAOYSA-N
MW1077.05 g/mol
LogP5.33
Rot. Bonds22

About bis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate

bis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 157121744) has the molecular formula C49H55F3N4O18S and a molecular weight of 1077.05 g/mol. Its IUPAC name is bis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namebis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate
PubChem CID157121744
Molecular FormulaC49H55F3N4O18S
Molecular Weight1077.05 g/mol
Exact Mass1076.32
IUPAC Namebis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate
SMILESCOCCOCOC(=O)c1cc(O)c(C)cc1-c1ccc(C(=O)NCC2CC2)nc1C.COCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(C)cc1-c1ccc(C(=O)NCC2CC2)nc1C.O=C=O.O=C=O
InChIInChI=1S/C24H27F3N2O8S.C23H28N2O6.2CO2/c1-14-10-18(17-6-7-20(29-15(17)2)22(30)28-12-16-4-5-16)19(23(31)36-13-35-9-8-34-3)11-21(14)37-38(32,33)24(25,26)27;1-14-10-18(19(11-21(14)26)23(28)31-13-30-9-8-29-3)17-6-7-20(25-15(17)2)22(27)24-12-16-4-5-16;2*2-1-3/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3,(H,28,30);6-7,10-11,16,26H,4-5,8-9,12-13H2,1-3H3,(H,24,27);;
InChIKeyAIAYZAZQLUZURG-UHFFFAOYSA-N
XLogP5.33
TPSA305.38 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.05
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of bis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate (CID 157121744) is bis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for bis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for bis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate is COCCOCOC(=O)c1cc(O)c(C)cc1-c1ccc(C(=O)NCC2CC2)nc1C.COCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(C)cc1-c1ccc(C(=O)NCC2CC2)nc1C.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is AIAYZAZQLUZURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O8S.C23H28N2O6.2CO2/c1-14-10-18(17-6-7-20(29-15(17)2)22(30)28-12-16-4-5-16)19(23(31)36-13-35-9-8-34-3)11-21(14)37-38(32,33)24(25,26)27;1-14-10-18(19(11-21(14)26)23(28)31-13-30-9-8-29-3)17-6-7-20(25-15(17)2)22(27)24-12-16-4-5-16;2*2-1-3/h6-7,10-11,16H,4-5,8-9,12-13H2,1-3H3,(H,28,30);6-7,10-11,16,26H,4-5,8-9,12-13H2,1-3H3,(H,24,27);;.
What are the key properties of bis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate?
bis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 1077.05 g/mol, XLogP of 5.33, 22 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-5-hydroxy-4-methylbenzoate;2-methoxyethoxymethyl 2-[6-(cyclopropylmethylcarbamoyl)-2-methyl-3-pyridinyl]-4-methyl-5-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 157121744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).