sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

C28H26NNaO10S — CID 25178233

IUPACsodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
SMILESCOc1ccc(C(O)(c2ccc(CCC(=O)ON3C(=O)CC(S(=O)(=O)[O-])C3=O)cc2)c2ccc(OC)cc2)cc1.[Na+]
InChIInChI=1S/C28H27NO10S.Na/c1-37-22-12-8-20(9-13-22)28(33,21-10-14-23(38-2)15-11-21)19-6-3-18(4-7-19)5-16-26(31)39-29-25(30)17-24(27(29)32)40(34,35)36;/h3-4,6-15,24,33H,5,16-17H2,1-2H3,(H,34,35,36);/q;+1/p-1
InChIKeyOEBWCGLUUVQCFY-UHFFFAOYSA-M
MW591.57 g/mol
LogP-0.94
Rot. Bonds10

About sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 25178233) has the molecular formula C28H26NNaO10S and a molecular weight of 591.57 g/mol. Its IUPAC name is sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

Compound Namesodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
PubChem CID25178233
Molecular FormulaC28H26NNaO10S
Molecular Weight591.57 g/mol
Exact Mass591.12
IUPAC Namesodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
SMILESCOc1ccc(C(O)(c2ccc(CCC(=O)ON3C(=O)CC(S(=O)(=O)[O-])C3=O)cc2)c2ccc(OC)cc2)cc1.[Na+]
InChIInChI=1S/C28H27NO10S.Na/c1-37-22-12-8-20(9-13-22)28(33,21-10-14-23(38-2)15-11-21)19-6-3-18(4-7-19)5-16-26(31)39-29-25(30)17-24(27(29)32)40(34,35)36;/h3-4,6-15,24,33H,5,16-17H2,1-2H3,(H,34,35,36);/q;+1/p-1
InChIKeyOEBWCGLUUVQCFY-UHFFFAOYSA-M
XLogP-0.94
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.57
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 1-[3-[4-[hydroxy-bis(4-methylsulfanylphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 25178438
1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 25180752
(2,5-dioxopyrrolidin-1-yl) 3-(4-methoxyphenyl)propanoate
CID 15690079
CID 131864330
CID 131864330
2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonate
CID 23591794
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
sodium 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoyloxy)-2,5-dioxopyrrolidine-3-sulfonate
CID 23687360
(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
1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 58592352
(2,5-dioxopyrrolidin-1-yl) 3-[4-[(4-methoxyphenyl)-(trifluoromethylsulfonyloxy)-λ3-iodanyl]phenyl]propanoate
CID 140762257
disodium;1-[4-[2-[4-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]oxyethoxy]-4-oxobutanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
CID 20695362
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650

Frequently Asked Questions

What is the IUPAC name of sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
The IUPAC name of sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (CID 25178233) is sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.
What is the SMILES notation for sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
The canonical SMILES for sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is COc1ccc(C(O)(c2ccc(CCC(=O)ON3C(=O)CC(S(=O)(=O)[O-])C3=O)cc2)c2ccc(OC)cc2)cc1.[Na+].
What is the InChIKey of sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
The InChIKey is OEBWCGLUUVQCFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27NO10S.Na/c1-37-22-12-8-20(9-13-22)28(33,21-10-14-23(38-2)15-11-21)19-6-3-18(4-7-19)5-16-26(31)39-29-25(30)17-24(27(29)32)40(34,35)36;/h3-4,6-15,24,33H,5,16-17H2,1-2H3,(H,34,35,36);/q;+1/p-1.
What are the key properties of sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 591.57 g/mol, XLogP of -0.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[3-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 25178233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).