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

C26H24INO5 — CID 159515860

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate
SMILESCOc1ccc(I(C)c2cccc(Cc3ccc(C(=O)ON4C(=O)CCC4=O)cc3)c2)cc1
InChIInChI=1S/C26H24INO5/c1-27(21-10-12-23(32-2)13-11-21)22-5-3-4-19(17-22)16-18-6-8-20(9-7-18)26(31)33-28-24(29)14-15-25(28)30/h3-13,17H,14-16H2,1-2H3
InChIKeyVRSLEULHWHWWKC-UHFFFAOYSA-N
MW557.38 g/mol
LogP4.68
Rot. Bonds7

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

(2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate (PubChem CID 159515860) has the molecular formula C26H24INO5 and a molecular weight of 557.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate
PubChem CID159515860
Molecular FormulaC26H24INO5
Molecular Weight557.38 g/mol
Exact Mass557.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate
SMILESCOc1ccc(I(C)c2cccc(Cc3ccc(C(=O)ON4C(=O)CCC4=O)cc3)c2)cc1
InChIInChI=1S/C26H24INO5/c1-27(21-10-12-23(32-2)13-11-21)22-5-3-4-19(17-22)16-18-6-8-20(9-7-18)26(31)33-28-24(29)14-15-25(28)30/h3-13,17H,14-16H2,1-2H3
InChIKeyVRSLEULHWHWWKC-UHFFFAOYSA-N
XLogP4.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[(4-methylphenyl)methyl]benzoate;ethane;1-methoxy-4-methylbenzene
CID 144616966
(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate
CID 138460094
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate
CID 19967587
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 3-(125I)iodobenzoate
CID 15597939
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate
CID 129054191
(1,3-dioxoisoindol-2-yl) 6-methoxynaphthalene-2-carboxylate
CID 122221274
(2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate
CID 100985282
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]astatine
CID 15341491

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate (CID 159515860) is (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate is COc1ccc(I(C)c2cccc(Cc3ccc(C(=O)ON4C(=O)CCC4=O)cc3)c2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate?
The InChIKey is VRSLEULHWHWWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24INO5/c1-27(21-10-12-23(32-2)13-11-21)22-5-3-4-19(17-22)16-18-6-8-20(9-7-18)26(31)33-28-24(29)14-15-25(28)30/h3-13,17H,14-16H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate has a molecular weight of 557.38 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate is sourced from PubChem (CID 159515860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).