(2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate

C21H19F3INO8S — CID 140762257

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate
SMILESCOc1ccc(I(OS(=O)(=O)C(F)(F)F)c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C21H19F3INO8S/c1-32-17-9-7-16(8-10-17)25(34-35(30,31)21(22,23)24)15-5-2-14(3-6-15)4-13-20(29)33-26-18(27)11-12-19(26)28/h2-3,5-10H,4,11-13H2,1H3
InChIKeyQOLFSBRWNJYILB-UHFFFAOYSA-N
MW629.35 g/mol
LogP3.56
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate (PubChem CID 140762257) has the molecular formula C21H19F3INO8S and a molecular weight of 629.35 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate
PubChem CID140762257
Molecular FormulaC21H19F3INO8S
Molecular Weight629.35 g/mol
Exact Mass628.98
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate
SMILESCOc1ccc(I(OS(=O)(=O)C(F)(F)F)c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C21H19F3INO8S/c1-32-17-9-7-16(8-10-17)25(34-35(30,31)21(22,23)24)15-5-2-14(3-6-15)4-13-20(29)33-26-18(27)11-12-19(26)28/h2-3,5-10H,4,11-13H2,1H3
InChIKeyQOLFSBRWNJYILB-UHFFFAOYSA-N
XLogP3.56
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-(4-methoxyphenyl)propanoate
CID 15690079
(2,5-dioxopyrrolidin-1-yl) 3-(4-methylphenyl)propanoate
CID 88510244
(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate
CID 157216422
methyl 3-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]phenyl]propanoate
CID 155293526
lithium;deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-(4-methoxyphenyl)propanoate;1-hydroxypyrrolidine-2,5-dione;3-(4-methoxyphenyl)propanoic acid;methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-(4-methoxyphenyl)propanoate;hydroxide
CID 159293048
lithium;deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-(4-methoxyphenyl)propanoate;1-hydroxypyrrolidine-2,5-dione;methanol;3-(4-methoxyphenyl)propanoic acid;methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-(4-methoxyphenyl)propanoate;hydroxide
CID 159839216
(2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate
CID 22076581
(2,5-dioxopyrrolidin-1-yl) 3-[4-(2-oxobutyl)phenyl]propanoate
CID 160984020
sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 25178233
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate
CID 23069524
(2,5-dioxopyrrolidin-1-yl) 3-[4-[bis(4-methoxyphenyl)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]methyl]phenyl]propanoate
CID 89211304
1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-one
CID 102373052

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate (CID 140762257) is (2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate is COc1ccc(I(OS(=O)(=O)C(F)(F)F)c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate?
The InChIKey is QOLFSBRWNJYILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3INO8S/c1-32-17-9-7-16(8-10-17)25(34-35(30,31)21(22,23)24)15-5-2-14(3-6-15)4-13-20(29)33-26-18(27)11-12-19(26)28/h2-3,5-10H,4,11-13H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate has a molecular weight of 629.35 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate is sourced from PubChem (CID 140762257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).