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

C20H20O4 — CID 10087616

IUPACdimethyl 2-[(E)-1,3-diphenylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O4/c1-23-19(21)18(20(22)24-2)17(16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-14,17-18H,1-2H3/b14-13+
InChIKeyRTUIHIVPYZLWPB-BUHFOSPRSA-N
MW324.38 g/mol
LogP3.45
Rot. Bonds6

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

dimethyl 2-[(E)-1,3-diphenylprop-2-enyl]propanedioate (PubChem CID 10087616) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is dimethyl 2-[(E)-1,3-diphenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-1,3-diphenylprop-2-enyl]propanedioate
PubChem CID10087616
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Namedimethyl 2-[(E)-1,3-diphenylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O4/c1-23-19(21)18(20(22)24-2)17(16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-14,17-18H,1-2H3/b14-13+
InChIKeyRTUIHIVPYZLWPB-BUHFOSPRSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-1,3-diphenylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-1,3-diphenylprop-2-enyl]propanedioate (CID 10087616) is dimethyl 2-[(E)-1,3-diphenylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-1,3-diphenylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-1,3-diphenylprop-2-enyl]propanedioate is COC(=O)C(C(=O)OC)C(/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[(E)-1,3-diphenylprop-2-enyl]propanedioate?
The InChIKey is RTUIHIVPYZLWPB-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H20O4/c1-23-19(21)18(20(22)24-2)17(16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-14,17-18H,1-2H3/b14-13+.
What are the key properties of dimethyl 2-[(E)-1,3-diphenylprop-2-enyl]propanedioate?
dimethyl 2-[(E)-1,3-diphenylprop-2-enyl]propanedioate has a molecular weight of 324.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-1,3-diphenylprop-2-enyl]propanedioate is sourced from PubChem (CID 10087616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).