(3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one

C14H15NO — CID 118029438

IUPAC(3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1C/C(=C\c2ccc(CC)cc2)C(=O)N1
InChIInChI=1S/C14H15NO/c1-3-11-4-6-12(7-5-11)9-13-8-10(2)15-14(13)16/h4-7,9H,2-3,8H2,1H3,(H,15,16)/b13-9+
InChIKeyHFHMYHGZGDYZRT-UKTHLTGXSA-N
MW213.28 g/mol
LogP2.67
Rot. Bonds2

About (3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one

(3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 118029438) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is (3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID118029438
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name(3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1C/C(=C\c2ccc(CC)cc2)C(=O)N1
InChIInChI=1S/C14H15NO/c1-3-11-4-6-12(7-5-11)9-13-8-10(2)15-14(13)16/h4-7,9H,2-3,8H2,1H3,(H,15,16)/b13-9+
InChIKeyHFHMYHGZGDYZRT-UKTHLTGXSA-N
XLogP2.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one (CID 118029438) is (3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2ccc(CC)cc2)C(=O)N1.
What is the InChIKey of (3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is HFHMYHGZGDYZRT-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H15NO/c1-3-11-4-6-12(7-5-11)9-13-8-10(2)15-14(13)16/h4-7,9H,2-3,8H2,1H3,(H,15,16)/b13-9+.
What are the key properties of (3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one?
(3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 213.28 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-ethylphenyl)methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 118029438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).