(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate

C23H23F3INO7S — CID 157216422

IUPAC(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate
SMILESCc1ccc(I(OS(=O)(=O)C(F)(F)F)c2ccc(CCCC(=O)ON3C(=O)CC(C)C3=O)cc2)cc1
InChIInChI=1S/C23H23F3INO7S/c1-15-6-10-18(11-7-15)27(35-36(32,33)23(24,25)26)19-12-8-17(9-13-19)4-3-5-21(30)34-28-20(29)14-16(2)22(28)31/h6-13,16H,3-5,14H2,1-2H3
InChIKeyIOSMYNCKSORCCU-UHFFFAOYSA-N
MW641.40 g/mol
LogP4.50
Rot. Bonds9

About (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate

(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate (PubChem CID 157216422) has the molecular formula C23H23F3INO7S and a molecular weight of 641.40 g/mol. Its IUPAC name is (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate.

Molecular Properties

Compound Name(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate
PubChem CID157216422
Molecular FormulaC23H23F3INO7S
Molecular Weight641.40 g/mol
Exact Mass641.02
IUPAC Name(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate
SMILESCc1ccc(I(OS(=O)(=O)C(F)(F)F)c2ccc(CCCC(=O)ON3C(=O)CC(C)C3=O)cc2)cc1
InChIInChI=1S/C23H23F3INO7S/c1-15-6-10-18(11-7-15)27(35-36(32,33)23(24,25)26)19-12-8-17(9-13-19)4-3-5-21(30)34-28-20(29)14-16(2)22(28)31/h6-13,16H,3-5,14H2,1-2H3
InChIKeyIOSMYNCKSORCCU-UHFFFAOYSA-N
XLogP4.50
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate
CID 140762257
sodium;(2,5-dioxopyrrolidin-1-yl) 4-(4-iodophenyl)butanoate;1-[3-(4-iodophenyl)propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate;(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-(4-iodophenyl)butanoate;(2-methylidene-5-oxopyrrolidin-1-yl) 3-(4-iodophenyl)propanoate
CID 158731021
(2,5-dioxopyrrolidin-1-yl) 3-(4-methylphenyl)propanoate
CID 88510244
sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate
CID 102472680
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
CID 131864330
CID 131864330
1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate
CID 126608619
(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate
CID 158181411
sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 25178438
sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 25178233
ethane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 144871508
methane;(3-methyl-2,5-dioxopyrrolidin-1-yl) acetate
CID 158098437

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate?
The IUPAC name of (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate (CID 157216422) is (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate.
What is the SMILES notation for (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate?
The canonical SMILES for (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate is Cc1ccc(I(OS(=O)(=O)C(F)(F)F)c2ccc(CCCC(=O)ON3C(=O)CC(C)C3=O)cc2)cc1.
What is the InChIKey of (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate?
The InChIKey is IOSMYNCKSORCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3INO7S/c1-15-6-10-18(11-7-15)27(35-36(32,33)23(24,25)26)19-12-8-17(9-13-19)4-3-5-21(30)34-28-20(29)14-16(2)22(28)31/h6-13,16H,3-5,14H2,1-2H3.
What are the key properties of (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate?
(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate has a molecular weight of 641.40 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate is sourced from PubChem (CID 157216422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).