ethyl (E)-2-benzyl-3-phenylbut-2-enoate

C19H20O2 — CID 12996325

IUPACethyl (E)-2-benzyl-3-phenylbut-2-enoate
SMILESCCOC(=O)/C(Cc1ccccc1)=C(\C)c1ccccc1
InChIInChI=1S/C19H20O2/c1-3-21-19(20)18(14-16-10-6-4-7-11-16)15(2)17-12-8-5-9-13-17/h4-13H,3,14H2,1-2H3/b18-15+
InChIKeyRRDWMYRVESTEGW-OBGWFSINSA-N
MW280.37 g/mol
LogP4.27
Rot. Bonds5

About ethyl (E)-2-benzyl-3-phenylbut-2-enoate

ethyl (E)-2-benzyl-3-phenylbut-2-enoate (PubChem CID 12996325) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is ethyl (E)-2-benzyl-3-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-benzyl-3-phenylbut-2-enoate
PubChem CID12996325
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Nameethyl (E)-2-benzyl-3-phenylbut-2-enoate
SMILESCCOC(=O)/C(Cc1ccccc1)=C(\C)c1ccccc1
InChIInChI=1S/C19H20O2/c1-3-21-19(20)18(14-16-10-6-4-7-11-16)15(2)17-12-8-5-9-13-17/h4-13H,3,14H2,1-2H3/b18-15+
InChIKeyRRDWMYRVESTEGW-OBGWFSINSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (E)-2-benzyl-3-phenylbut-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

Related Compounds

ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate
CID 175226549
ethyl 2-benzhydrylidene-4-phenylbutanoate
CID 102018075
ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate
CID 101232112
ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653
diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate
CID 154407365
ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate
CID 10019913
ethyl 2-phenylacetate
CID 7590
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-benzyl-3-phenylbut-2-enoate?
The IUPAC name of ethyl (E)-2-benzyl-3-phenylbut-2-enoate (CID 12996325) is ethyl (E)-2-benzyl-3-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E)-2-benzyl-3-phenylbut-2-enoate?
The canonical SMILES for ethyl (E)-2-benzyl-3-phenylbut-2-enoate is CCOC(=O)/C(Cc1ccccc1)=C(\C)c1ccccc1.
What is the InChIKey of ethyl (E)-2-benzyl-3-phenylbut-2-enoate?
The InChIKey is RRDWMYRVESTEGW-OBGWFSINSA-N. The full InChI is InChI=1S/C19H20O2/c1-3-21-19(20)18(14-16-10-6-4-7-11-16)15(2)17-12-8-5-9-13-17/h4-13H,3,14H2,1-2H3/b18-15+.
What are the key properties of ethyl (E)-2-benzyl-3-phenylbut-2-enoate?
ethyl (E)-2-benzyl-3-phenylbut-2-enoate has a molecular weight of 280.37 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-benzyl-3-phenylbut-2-enoate is sourced from PubChem (CID 12996325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).