3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid

C20H17NO4 — CID 3494837

IUPAC3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(N2C(=O)CC(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C20H17NO4/c22-18-13-16(11-14-5-2-1-3-6-14)20(25)21(18)17-8-4-7-15(12-17)9-10-19(23)24/h1-10,12,16H,11,13H2,(H,23,24)
InChIKeyJKKQCBJRXUMCQL-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.91
Rot. Bonds5

About 3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid

3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 3494837) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID3494837
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(N2C(=O)CC(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C20H17NO4/c22-18-13-16(11-14-5-2-1-3-6-14)20(25)21(18)17-8-4-7-15(12-17)9-10-19(23)24/h1-10,12,16H,11,13H2,(H,23,24)
InChIKeyJKKQCBJRXUMCQL-UHFFFAOYSA-N
XLogP2.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(3R)-3-benzyl-2,5-dioxopyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 906515
(E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 109375063
(3S)-3-benzyl-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione
CID 1331425
(E)-3-[3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid
CID 103551548
(3R)-3-benzyl-1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
CID 804537
3-benzyl-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 3522082
3-[(3-chlorophenyl)methyl]-1-phenylpyrrolidine-2,5-dione
CID 110457872
(3R)-3-benzyl-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1212986
(3R)-3-benzyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 6935576
(3S)-3-[(E)-4-(4-bromophenyl)-2-oxobut-3-enyl]-1-phenylpyrrolidine-2,5-dione
CID 139259739
(E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid
CID 6543388
2-[4-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)methyl]phenyl]acetonitrile
CID 110457877

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid (CID 3494837) is 3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(N2C(=O)CC(Cc3ccccc3)C2=O)c1.
What is the InChIKey of 3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is JKKQCBJRXUMCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c22-18-13-16(11-14-5-2-1-3-6-14)20(25)21(18)17-8-4-7-15(12-17)9-10-19(23)24/h1-10,12,16H,11,13H2,(H,23,24).
What are the key properties of 3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 335.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 3494837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).