ethyl 2-methylidene-4-phenylbut-3-enoate

C13H14O2 — CID 54282000

IUPACethyl 2-methylidene-4-phenylbut-3-enoate
SMILESC=C(C=Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C13H14O2/c1-3-15-13(14)11(2)9-10-12-7-5-4-6-8-12/h4-10H,2-3H2,1H3
InChIKeyRRKQCXDNXXQVKL-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.82
Rot. Bonds4

About ethyl 2-methylidene-4-phenylbut-3-enoate

ethyl 2-methylidene-4-phenylbut-3-enoate (PubChem CID 54282000) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is ethyl 2-methylidene-4-phenylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-phenylbut-3-enoate
PubChem CID54282000
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Nameethyl 2-methylidene-4-phenylbut-3-enoate
SMILESC=C(C=Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C13H14O2/c1-3-15-13(14)11(2)9-10-12-7-5-4-6-8-12/h4-10H,2-3H2,1H3
InChIKeyRRKQCXDNXXQVKL-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-methylidene-4-phenylbut-3-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 (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
ethyl (2Z,4E)-2-fluoro-3-methyl-5-phenylpenta-2,4-dienoate
CID 84820398
butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
CID 87773921
ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate
CID 10019913
butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88665483
methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate
CID 87484967
ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
CID 10933281
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
ethyl (2E,4E)-2-fluoro-3,5-diphenylpenta-2,4-dienoate
CID 15134977
ethyl 2-methyl-3-(3-phenylprop-2-enoyloxy)prop-2-enoate
CID 57188799
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-4-phenylbut-3-enoate?
The IUPAC name of ethyl 2-methylidene-4-phenylbut-3-enoate (CID 54282000) is ethyl 2-methylidene-4-phenylbut-3-enoate.
What is the SMILES notation for ethyl 2-methylidene-4-phenylbut-3-enoate?
The canonical SMILES for ethyl 2-methylidene-4-phenylbut-3-enoate is C=C(C=Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-4-phenylbut-3-enoate?
The InChIKey is RRKQCXDNXXQVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-15-13(14)11(2)9-10-12-7-5-4-6-8-12/h4-10H,2-3H2,1H3.
What are the key properties of ethyl 2-methylidene-4-phenylbut-3-enoate?
ethyl 2-methylidene-4-phenylbut-3-enoate has a molecular weight of 202.25 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-phenylbut-3-enoate is sourced from PubChem (CID 54282000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).