dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate

C16H20O5 — CID 12030871

IUPACdimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate
SMILESCOC/C=C/C(c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H20O5/c1-19-11-7-10-13(12-8-5-4-6-9-12)14(15(17)20-2)16(18)21-3/h4-10,13-14H,11H2,1-3H3/b10-7+
InChIKeyOLJJVMXCUUTZRY-JXMROGBWSA-N
MW292.33 g/mol
LogP1.93
Rot. Bonds7

About dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate

dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate (PubChem CID 12030871) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate
PubChem CID12030871
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namedimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate
SMILESCOC/C=C/C(c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H20O5/c1-19-11-7-10-13(12-8-5-4-6-9-12)14(15(17)20-2)16(18)21-3/h4-10,13-14H,11H2,1-3H3/b10-7+
InChIKeyOLJJVMXCUUTZRY-JXMROGBWSA-N
XLogP1.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate 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

dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate
CID 13217835
dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate
CID 102138325
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate
CID 89319024
dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate
CID 102041385
diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11002654
dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate
CID 101464221
(E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one
CID 71504858
dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate
CID 122378801
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl 2-acetyl-3-phenylbutanoate
CID 12561390

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate (CID 12030871) is dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate is COC/C=C/C(c1ccccc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate?
The InChIKey is OLJJVMXCUUTZRY-JXMROGBWSA-N. The full InChI is InChI=1S/C16H20O5/c1-19-11-7-10-13(12-8-5-4-6-9-12)14(15(17)20-2)16(18)21-3/h4-10,13-14H,11H2,1-3H3/b10-7+.
What are the key properties of dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate?
dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate has a molecular weight of 292.33 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate is sourced from PubChem (CID 12030871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).