diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate

C17H22O4 — CID 14241585

IUPACdiethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate
SMILESC/C=C/C(C(=O)OCC)C(C(=O)OCC)c1ccccc1
InChIInChI=1S/C17H22O4/c1-4-10-14(16(18)20-5-2)15(17(19)21-6-3)13-11-8-7-9-12-13/h4,7-12,14-15H,5-6H2,1-3H3/b10-4+
InChIKeyDHUNYCULEZQKRC-ONNFQVAWSA-N
MW290.36 g/mol
LogP3.09
Rot. Bonds7

About diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate

diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate (PubChem CID 14241585) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate
PubChem CID14241585
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namediethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate
SMILESC/C=C/C(C(=O)OCC)C(C(=O)OCC)c1ccccc1
InChIInChI=1S/C17H22O4/c1-4-10-14(16(18)20-5-2)15(17(19)21-6-3)13-11-8-7-9-12-13/h4,7-12,14-15H,5-6H2,1-3H3/b10-4+
InChIKeyDHUNYCULEZQKRC-ONNFQVAWSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate 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

4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
ethyl 3-(dimethylamino)-2-phenylhept-4-enoate
CID 154230488
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate
CID 134842010
[(Z)-2-phenylpent-3-enyl] acetate
CID 10512396
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
ethyl 3-acetyloxy-3-(2-chlorophenyl)-2-phenylpropanoate
CID 139713807

Frequently Asked Questions

What is the IUPAC name of diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate?
The IUPAC name of diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate (CID 14241585) is diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate.
What is the SMILES notation for diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate?
The canonical SMILES for diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate is C/C=C/C(C(=O)OCC)C(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate?
The InChIKey is DHUNYCULEZQKRC-ONNFQVAWSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-10-14(16(18)20-5-2)15(17(19)21-6-3)13-11-8-7-9-12-13/h4,7-12,14-15H,5-6H2,1-3H3/b10-4+.
What are the key properties of diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate?
diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate has a molecular weight of 290.36 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenyl-3-[(E)-prop-1-enyl]butanedioate is sourced from PubChem (CID 14241585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).