(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate

C26H23NO6 — CID 19967587

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate
SMILESCOc1ccc(C(O)(c2ccc(C)cc2)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C26H23NO6/c1-17-3-7-19(8-4-17)26(31,21-11-13-22(32-2)14-12-21)20-9-5-18(6-10-20)25(30)33-27-23(28)15-16-24(27)29/h3-14,31H,15-16H2,1-2H3
InChIKeyJTXWJYZZUGSFAL-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.51
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate (PubChem CID 19967587) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate
PubChem CID19967587
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate
SMILESCOc1ccc(C(O)(c2ccc(C)cc2)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C26H23NO6/c1-17-3-7-19(8-4-17)26(31,21-11-13-22(32-2)14-12-21)20-9-5-18(6-10-20)25(30)33-27-23(28)15-16-24(27)29/h3-14,31H,15-16H2,1-2H3
InChIKeyJTXWJYZZUGSFAL-UHFFFAOYSA-N
XLogP3.51
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', '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-[2-(4-methylphenyl)ethynyl]benzoate
CID 129054191
(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
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-(4-methoxyphenyl)-phenylmethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-bis(4-methoxyphenyl)methyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-phenylmethyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[3-hydroxypropoxy-(4-methoxyphenyl)-phenylmethyl]benzoate
CID 157432700
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-[[3-[(4-methoxyphenyl)-methyl-λ3-iodanyl]phenyl]methyl]benzoate
CID 159515860
(4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 815039
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
1-[1-(4-methylphenyl)ethenoxy]pyrrolidine-2,5-dione
CID 159284637
(2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate
CID 142704886
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate (CID 19967587) is (2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate is COc1ccc(C(O)(c2ccc(C)cc2)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate?
The InChIKey is JTXWJYZZUGSFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6/c1-17-3-7-19(8-4-17)26(31,21-11-13-22(32-2)14-12-21)20-9-5-18(6-10-20)25(30)33-27-23(28)15-16-24(27)29/h3-14,31H,15-16H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate has a molecular weight of 445.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate is sourced from PubChem (CID 19967587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).