(3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione

C19H17NO3 — CID 177424899

IUPAC(3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione
SMILESCc1cccc(/C(O)=C2/C(=O)CN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C19H17NO3/c1-13-6-5-9-15(10-13)18(22)17-16(21)12-20(19(17)23)11-14-7-3-2-4-8-14/h2-10,22H,11-12H2,1H3/b18-17+
InChIKeySQPYHKZONYGQHS-ISLYRVAYSA-N
MW307.35 g/mol
LogP2.88
Rot. Bonds3

About (3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione

(3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione (PubChem CID 177424899) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione
PubChem CID177424899
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione
SMILESCc1cccc(/C(O)=C2/C(=O)CN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C19H17NO3/c1-13-6-5-9-15(10-13)18(22)17-16(21)12-20(19(17)23)11-14-7-3-2-4-8-14/h2-10,22H,11-12H2,1H3/b18-17+
InChIKeySQPYHKZONYGQHS-ISLYRVAYSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-5-[1-(3-methylphenyl)ethenyl]-1,3-oxazolidin-2-one
CID 102222628
1-benzyl-3-methyl-4-(1-phenylethenyl)-2H-pyrrol-5-one
CID 135000161
(5E)-3-benzyl-5-[(3-methylphenyl)-phenylmethylidene]-1,3-oxazolidine-2,4-dione
CID 152583840
1-benzyl-4-[4-(3-methylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535494
1-benzyl-4-ethyl-3-methyl-2H-pyrrol-5-one
CID 155936663
1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one
CID 45159074
1-benzyl-3,4-dichloro-2H-pyrrol-5-one
CID 22345347
1-benzyl-4-[(3-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520187
2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane
CID 90733514
2-benzyl-6-methyl-3,4-dihydroisoquinolin-1-one
CID 58318227
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone
CID 10676220

Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione?
The IUPAC name of (3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione (CID 177424899) is (3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione.
What is the SMILES notation for (3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione?
The canonical SMILES for (3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione is Cc1cccc(/C(O)=C2/C(=O)CN(Cc3ccccc3)C2=O)c1.
What is the InChIKey of (3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione?
The InChIKey is SQPYHKZONYGQHS-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-13-6-5-9-15(10-13)18(22)17-16(21)12-20(19(17)23)11-14-7-3-2-4-8-14/h2-10,22H,11-12H2,1H3/b18-17+.
What are the key properties of (3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione?
(3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione has a molecular weight of 307.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[hydroxy-(3-methylphenyl)methylidene]pyrrolidine-2,4-dione is sourced from PubChem (CID 177424899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).