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

C56H55I4N4NaO18S — CID 158731021

IUPACsodium;(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
SMILESC=C1CCC(=O)N1OC(=O)CCc1ccc([124I])cc1.CC1CC(=O)N(OC(=O)CCCc2ccc([124I])cc2)C1=O.O=C(CCCc1ccc([124I])cc1)ON1C(=O)CCC1=O.O=C(CCc1ccc([124I])cc1)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C15H16INO4.C14H14INO4.C14H14INO3.C13H12INO7S.Na/c1-10-9-13(18)17(15(10)20)21-14(19)4-2-3-11-5-7-12(16)8-6-11;15-11-6-4-10(5-7-11)2-1-3-14(19)20-16-12(17)8-9-13(16)18;1-10-2-8-13(17)16(10)19-14(18)9-5-11-3-6-12(15)7-4-11;14-9-4-1-8(2-5-9)3-6-12(17)22-15-11(16)7-10(13(15)18)23(19,20)21;/h5-8,10H,2-4,9H2,1H3;4-7H,1-3,8-9H2;3-4,6-7H,1-2,5,8-9H2;1-2,4-5,10H,3,6-7H2,(H,19,20,21);/q;;;;+1/p-1/i16-3;2*15-3;14-3;
InChIKeyILCHOJOOARRJRO-GPALZHBFSA-M
MW1622.75 g/mol
LogP4.86
Rot. Bonds19

About 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

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 (PubChem CID 158731021) has the molecular formula C56H55I4N4NaO18S and a molecular weight of 1622.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;(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
PubChem CID158731021
Molecular FormulaC56H55I4N4NaO18S
Molecular Weight1622.75 g/mol
Exact Mass1621.94
IUPAC Namesodium;(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
SMILESC=C1CCC(=O)N1OC(=O)CCc1ccc([124I])cc1.CC1CC(=O)N(OC(=O)CCCc2ccc([124I])cc2)C1=O.O=C(CCCc1ccc([124I])cc1)ON1C(=O)CCC1=O.O=C(CCc1ccc([124I])cc1)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C15H16INO4.C14H14INO4.C14H14INO3.C13H12INO7S.Na/c1-10-9-13(18)17(15(10)20)21-14(19)4-2-3-11-5-7-12(16)8-6-11;15-11-6-4-10(5-7-11)2-1-3-14(19)20-16-12(17)8-9-13(16)18;1-10-2-8-13(17)16(10)19-14(18)9-5-11-3-6-12(15)7-4-11;14-9-4-1-8(2-5-9)3-6-12(17)22-15-11(16)7-10(13(15)18)23(19,20)21;/h5-8,10H,2-4,9H2,1H3;4-7H,1-3,8-9H2;3-4,6-7H,1-2,5,8-9H2;1-2,4-5,10H,3,6-7H2,(H,19,20,21);/q;;;;+1/p-1/i16-3;2*15-3;14-3;
InChIKeyILCHOJOOARRJRO-GPALZHBFSA-M
XLogP4.86
TPSA294.85 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001622.75
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate
CID 102472680
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
1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 58592352
sodium;(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 165073312
(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[4-[(4-methylphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]butanoate
CID 157216422
CID 131864330
CID 131864330
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate
CID 23591794
1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate
CID 126608619
sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate
CID 53442213
(2,5-dioxopyrrolidin-1-yl) 3-(4-methylphenyl)propanoate
CID 88510244
carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate
CID 159599244

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCC(=O)N1OC(=O)CCc1ccc([124I])cc1.CC1CC(=O)N(OC(=O)CCCc2ccc([124I])cc2)C1=O.O=C(CCCc1ccc([124I])cc1)ON1C(=O)CCC1=O.O=C(CCc1ccc([124I])cc1)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].
What is the InChIKey of 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?
The InChIKey is ILCHOJOOARRJRO-GPALZHBFSA-M. The full InChI is InChI=1S/C15H16INO4.C14H14INO4.C14H14INO3.C13H12INO7S.Na/c1-10-9-13(18)17(15(10)20)21-14(19)4-2-3-11-5-7-12(16)8-6-11;15-11-6-4-10(5-7-11)2-1-3-14(19)20-16-12(17)8-9-13(16)18;1-10-2-8-13(17)16(10)19-14(18)9-5-11-3-6-12(15)7-4-11;14-9-4-1-8(2-5-9)3-6-12(17)22-15-11(16)7-10(13(15)18)23(19,20)21;/h5-8,10H,2-4,9H2,1H3;4-7H,1-3,8-9H2;3-4,6-7H,1-2,5,8-9H2;1-2,4-5,10H,3,6-7H2,(H,19,20,21);/q;;;;+1/p-1/i16-3;2*15-3;14-3;.
What are the key properties of 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?
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 has a molecular weight of 1622.75 g/mol, XLogP of 4.86, 19 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158731021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).