ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate

C16H18N2O3 — CID 10265997

IUPACethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/C(C(=O)c1ccccc1)=C1NCCN1
InChIInChI=1S/C16H18N2O3/c1-2-21-14(19)9-8-13(16-17-10-11-18-16)15(20)12-6-4-3-5-7-12/h3-9,17-18H,2,10-11H2,1H3/b9-8+
InChIKeyJPSOZRNTHPAEHM-CMDGGOBGSA-N
MW286.33 g/mol
LogP1.39
Rot. Bonds5

About ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate

ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate (PubChem CID 10265997) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate
PubChem CID10265997
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/C(C(=O)c1ccccc1)=C1NCCN1
InChIInChI=1S/C16H18N2O3/c1-2-21-14(19)9-8-13(16-17-10-11-18-16)15(20)12-6-4-3-5-7-12/h3-9,17-18H,2,10-11H2,1H3/b9-8+
InChIKeyJPSOZRNTHPAEHM-CMDGGOBGSA-N
XLogP1.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate 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 ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate (CID 10265997) is ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate is CCOC(=O)/C=C/C(C(=O)c1ccccc1)=C1NCCN1.
What is the InChIKey of ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate?
The InChIKey is JPSOZRNTHPAEHM-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-21-14(19)9-8-13(16-17-10-11-18-16)15(20)12-6-4-3-5-7-12/h3-9,17-18H,2,10-11H2,1H3/b9-8+.
What are the key properties of ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate?
ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate has a molecular weight of 286.33 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate is sourced from PubChem (CID 10265997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).