diethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate

C22H24O4 — CID 135031179

IUPACdiethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate
SMILESCCOC(=O)C(/C=C/c1ccccc1)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C22H24O4/c1-3-25-20(23)22(21(24)26-4-2,17-19-13-9-6-10-14-19)16-15-18-11-7-5-8-12-18/h5-16H,3-4,17H2,1-2H3/b16-15+
InChIKeyMKSNPOPUGNIBCX-FOCLMDBBSA-N
MW352.43 g/mol
LogP4.06
Rot. Bonds8

About diethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate

diethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate (PubChem CID 135031179) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate
PubChem CID135031179
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Namediethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate
SMILESCCOC(=O)C(/C=C/c1ccccc1)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C22H24O4/c1-3-25-20(23)22(21(24)26-4-2,17-19-13-9-6-10-14-19)16-15-18-11-7-5-8-12-18/h5-16H,3-4,17H2,1-2H3/b16-15+
InChIKeyMKSNPOPUGNIBCX-FOCLMDBBSA-N
XLogP4.06
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 ≤ 54.06
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 diethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate?
The IUPAC name of diethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate (CID 135031179) is diethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate is CCOC(=O)C(/C=C/c1ccccc1)(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate?
The InChIKey is MKSNPOPUGNIBCX-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H24O4/c1-3-25-20(23)22(21(24)26-4-2,17-19-13-9-6-10-14-19)16-15-18-11-7-5-8-12-18/h5-16H,3-4,17H2,1-2H3/b16-15+.
What are the key properties of diethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate?
diethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate has a molecular weight of 352.43 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-[(E)-2-phenylethenyl]propanedioate is sourced from PubChem (CID 135031179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).