(3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one

C19H23NO — CID 102283532

IUPAC(3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one
SMILESC=CC(C)C1(C(C)C=C)C/C(=C/c2ccccc2)C(=O)N1
InChIInChI=1S/C19H23NO/c1-5-14(3)19(15(4)6-2)13-17(18(21)20-19)12-16-10-8-7-9-11-16/h5-12,14-15H,1-2,13H2,3-4H3,(H,20,21)/b17-12-
InChIKeyRYWJLDSPWREPAB-ATVHPVEESA-N
MW281.40 g/mol
LogP3.97
Rot. Bonds5

About (3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one

(3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one (PubChem CID 102283532) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is (3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one
PubChem CID102283532
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name(3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one
SMILESC=CC(C)C1(C(C)C=C)C/C(=C/c2ccccc2)C(=O)N1
InChIInChI=1S/C19H23NO/c1-5-14(3)19(15(4)6-2)13-17(18(21)20-19)12-16-10-8-7-9-11-16/h5-12,14-15H,1-2,13H2,3-4H3,(H,20,21)/b17-12-
InChIKeyRYWJLDSPWREPAB-ATVHPVEESA-N
XLogP3.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate
CID 134945040
1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone
CID 71770734
(2E,5'E)-2,5'-dibenzylidenespiro[3H-naphthalene-4,3'-piperidine]-1,2',6'-trione
CID 24813481
2-benzylidenecyclobutan-1-one
CID 73042587
(6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one
CID 117060458
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
3-benzylidene-4-methylidenepyrrolidine-2,5-dione
CID 88787558
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
(5E)-5-benzylideneimidazolidine-2,4-dione;ethane
CID 91247316
6-benzylidene-2,2-dimethylcyclohexan-1-one
CID 598624
4-benzylidenepyrazolidine-3,5-dione
CID 68539282
(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
CID 6439695

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one?
The IUPAC name of (3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one (CID 102283532) is (3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one?
The canonical SMILES for (3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one is C=CC(C)C1(C(C)C=C)C/C(=C/c2ccccc2)C(=O)N1.
What is the InChIKey of (3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one?
The InChIKey is RYWJLDSPWREPAB-ATVHPVEESA-N. The full InChI is InChI=1S/C19H23NO/c1-5-14(3)19(15(4)6-2)13-17(18(21)20-19)12-16-10-8-7-9-11-16/h5-12,14-15H,1-2,13H2,3-4H3,(H,20,21)/b17-12-.
What are the key properties of (3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one?
(3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one has a molecular weight of 281.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 102283532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).