diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate

C19H22O4 — CID 73086345

IUPACdiethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC=Cc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H22O4/c1-4-14-19(17(20)22-5-2,18(21)23-6-3)15-10-13-16-11-8-7-9-12-16/h1,7-13H,5-6,14-15H2,2-3H3
InChIKeyBPFOESKUVLPPAF-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.23
Rot. Bonds8

About diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate

diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate (PubChem CID 73086345) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate
PubChem CID73086345
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Namediethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC=Cc1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H22O4/c1-4-14-19(17(20)22-5-2,18(21)23-6-3)15-10-13-16-11-8-7-9-12-16/h1,7-13H,5-6,14-15H2,2-3H3
InChIKeyBPFOESKUVLPPAF-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate 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

diethyl 2-prop-2-ynyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 11315053
diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226
diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 53381295
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
ethyl (E,2R)-2-amino-2-ethyl-5-phenylpent-4-enoate
CID 146162572
diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 177389121
diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate
CID 135080070
tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate
CID 102046698
dimethyl 2-(2-bromoprop-2-enyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 134887314
dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 46188652
diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 135079406
diethyl 2-[(Z)-2-bromo-3-phenylprop-2-enyl]-2-(cyanomethyl)propanedioate
CID 11731972

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate (CID 73086345) is diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate is C#CCC(CC=Cc1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate?
The InChIKey is BPFOESKUVLPPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-4-14-19(17(20)22-5-2,18(21)23-6-3)15-10-13-16-11-8-7-9-12-16/h1,7-13H,5-6,14-15H2,2-3H3.
What are the key properties of diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate?
diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate has a molecular weight of 314.38 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 73086345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).