(2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate

C21H19NO5 — CID 146639752

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate
SMILESCc1cc(/C=C/c2ccc(CC(=O)ON3C(=O)CCC3=O)cc2)ccc1O
InChIInChI=1S/C21H19NO5/c1-14-12-16(8-9-18(14)23)5-2-15-3-6-17(7-4-15)13-21(26)27-22-19(24)10-11-20(22)25/h2-9,12,23H,10-11,13H2,1H3/b5-2+
InChIKeyOAYIXYBWEFDOPH-GORDUTHDSA-N
MW365.39 g/mol
LogP3.02
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate (PubChem CID 146639752) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate
PubChem CID146639752
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate
SMILESCc1cc(/C=C/c2ccc(CC(=O)ON3C(=O)CCC3=O)cc2)ccc1O
InChIInChI=1S/C21H19NO5/c1-14-12-16(8-9-18(14)23)5-2-15-3-6-17(7-4-15)13-21(26)27-22-19(24)10-11-20(22)25/h2-9,12,23H,10-11,13H2,1H3/b5-2+
InChIKeyOAYIXYBWEFDOPH-GORDUTHDSA-N
XLogP3.02
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetate
CID 13421299
(2,5-dioxopyrrolidin-1-yl) 2-(4-phenylphenyl)acetate
CID 19969059
[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-di(propan-2-yl)sulfanium
CID 143652418
(2,5-dioxopyrrolidin-1-yl) 3-(4-methylphenyl)propanoate
CID 88510244
ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate
CID 135273843
(2,5-dioxopyrrolidin-1-yl) 2-[4-di(propan-2-yl)silylphenyl]acetate;2-[4-di(propan-2-yl)silylphenyl]acetic acid
CID 159788892
(2,5-dioxopyrrolidin-1-yl) 2-(4-iodophenyl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(4-iodophenyl)acetic acid
CID 159043803
(2,5-dioxopyrrolidin-1-yl) 3-[4-(2-oxobutyl)phenyl]propanoate
CID 160984020
(2,5-dioxopyrrolidin-1-yl) 2-[4-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]phenyl]acetate
CID 118907048
1-cyclopropyl-2-(4-hydroxy-3-methylphenyl)ethanone
CID 118270884
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
(2,5-dioxopyrrolidin-1-yl) 2-(4-formylphenoxy)acetate;ethane
CID 143085911

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate (CID 146639752) is (2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate is Cc1cc(/C=C/c2ccc(CC(=O)ON3C(=O)CCC3=O)cc2)ccc1O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate?
The InChIKey is OAYIXYBWEFDOPH-GORDUTHDSA-N. The full InChI is InChI=1S/C21H19NO5/c1-14-12-16(8-9-18(14)23)5-2-15-3-6-17(7-4-15)13-21(26)27-22-19(24)10-11-20(22)25/h2-9,12,23H,10-11,13H2,1H3/b5-2+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate has a molecular weight of 365.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[4-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]phenyl]acetate is sourced from PubChem (CID 146639752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).