(2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate

C36H36N2O12 — CID 23069524

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate
SMILESCOc1ccc(C(O)(c2ccc(OCCCC(=O)ON3C(=O)CCC3=O)cc2)c2ccc(OCCCC(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C36H36N2O12/c1-46-27-12-6-24(7-13-27)36(45,25-8-14-28(15-9-25)47-22-2-4-34(43)49-37-30(39)18-19-31(37)40)26-10-16-29(17-11-26)48-23-3-5-35(44)50-38-32(41)20-21-33(38)42/h6-17,45H,2-5,18-23H2,1H3
InChIKeyIOSCGZZFTKBLGW-UHFFFAOYSA-N
MW688.69 g/mol
LogP3.51
Rot. Bonds16

About (2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate (PubChem CID 23069524) has the molecular formula C36H36N2O12 and a molecular weight of 688.69 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate
PubChem CID23069524
Molecular FormulaC36H36N2O12
Molecular Weight688.69 g/mol
Exact Mass688.23
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate
SMILESCOc1ccc(C(O)(c2ccc(OCCCC(=O)ON3C(=O)CCC3=O)cc2)c2ccc(OCCCC(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C36H36N2O12/c1-46-27-12-6-24(7-13-27)36(45,25-8-14-28(15-9-25)47-22-2-4-34(43)49-37-30(39)18-19-31(37)40)26-10-16-29(17-11-26)48-23-3-5-35(44)50-38-32(41)20-21-33(38)42/h6-17,45H,2-5,18-23H2,1H3
InChIKeyIOSCGZZFTKBLGW-UHFFFAOYSA-N
XLogP3.51
TPSA175.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate 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

(2,5-dihydroxypyrrol-1-yl) 4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoate
CID 91419436
1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 25180752
(2,5-dioxopyrrolidin-1-yl) 6-[5-[[4-(dimethylamino)phenyl]-hydroxy-(4-methoxyphenyl)methyl]-2-methoxyphenyl]hexanoate
CID 25178846
(2,5-dioxopyrrolidin-1-yl) 3-(4-methoxyphenyl)propanoate
CID 15690079
(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate
CID 19967587
tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid
CID 87125734
6-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]-N-methylhexanamide
CID 22886581
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
(2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate
CID 122507040
[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxo(1,2,4,5-13C4)pentyl]-dimethylazanium
CID 177070574
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-propyl pentanedioate
CID 88545010

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate?
The IUPAC name of (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) is (2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate is COc1ccc(C(O)(c2ccc(OCCCC(=O)ON3C(=O)CCC3=O)cc2)c2ccc(OCCCC(=O)ON3C(=O)CCC3=O)cc2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate?
The InChIKey is IOSCGZZFTKBLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O12/c1-46-27-12-6-24(7-13-27)36(45,25-8-14-28(15-9-25)47-22-2-4-34(43)49-37-30(39)18-19-31(37)40)26-10-16-29(17-11-26)48-23-3-5-35(44)50-38-32(41)20-21-33(38)42/h6-17,45H,2-5,18-23H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate has a molecular weight of 688.69 g/mol, XLogP of 3.51, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate is sourced from PubChem (CID 23069524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).