diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate

C22H24O4 — CID 11002654

IUPACdiethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24O4/c1-3-25-21(23)20(22(24)26-4-2)19(18-13-9-6-10-14-18)16-15-17-11-7-5-8-12-17/h5-16,19-20H,3-4H2,1-2H3/b16-15+/t19-/m0/s1
InChIKeyKHPJOCZFKLKUDM-VVLLFNJHSA-N
MW352.43 g/mol
LogP4.23
Rot. Bonds8

About diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate

diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate (PubChem CID 11002654) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
PubChem CID11002654
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Namediethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24O4/c1-3-25-21(23)20(22(24)26-4-2)19(18-13-9-6-10-14-18)16-15-17-11-7-5-8-12-17/h5-16,19-20H,3-4H2,1-2H3/b16-15+/t19-/m0/s1
InChIKeyKHPJOCZFKLKUDM-VVLLFNJHSA-N
XLogP4.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate
CID 102041385
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
ethyl (E)-2-[dimethyl(propan-2-yloxy)silyl]-4-phenylbut-3-enoate
CID 10494896
diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11165724
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
ethyl carbamate;stilbene
CID 175156091
ethyl acetate;stilbene
CID 159556390
diethyl 2-[(Z)-3-chloro-4-phenylbut-3-en-2-yl]propanedioate
CID 10687468
dimethyl 2-[(E)-3-cyclohexa-1,5-dien-3-yn-1-yl-1-phenylprop-2-enyl]propanedioate
CID 89319024
ethyl 2-phenyl-2-[[(E)-3-phenylprop-2-enyl]amino]acetate
CID 90042137
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate (CID 11002654) is diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate?
The InChIKey is KHPJOCZFKLKUDM-VVLLFNJHSA-N. The full InChI is InChI=1S/C22H24O4/c1-3-25-21(23)20(22(24)26-4-2)19(18-13-9-6-10-14-18)16-15-17-11-7-5-8-12-17/h5-16,19-20H,3-4H2,1-2H3/b16-15+/t19-/m0/s1.
What are the key properties of diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate?
diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate has a molecular weight of 352.43 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate is sourced from PubChem (CID 11002654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).