diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate

C23H26O5 — CID 11451869

IUPACdiethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate
SMILESCCOC(=O)C(/C=C/c1ccc(OC)cc1)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C23H26O5/c1-4-27-21(24)23(22(25)28-5-2,17-19-9-7-6-8-10-19)16-15-18-11-13-20(26-3)14-12-18/h6-16H,4-5,17H2,1-3H3/b16-15+
InChIKeyPSIBYPPAEBEKSL-FOCLMDBBSA-N
MW382.46 g/mol
LogP4.06
Rot. Bonds9

About diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate

diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate (PubChem CID 11451869) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate
PubChem CID11451869
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Namediethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate
SMILESCCOC(=O)C(/C=C/c1ccc(OC)cc1)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C23H26O5/c1-4-27-21(24)23(22(25)28-5-2,17-19-9-7-6-8-10-19)16-15-18-11-13-20(26-3)14-12-18/h6-16H,4-5,17H2,1-3H3/b16-15+
InChIKeyPSIBYPPAEBEKSL-FOCLMDBBSA-N
XLogP4.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate
CID 11327312
ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate
CID 146162567
diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate
CID 102351724
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-phenylpropanoate
CID 10948439
diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 135079406
ethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate
CID 176526242
ethyl (Z)-2,2-difluoro-4-(4-phenylphenyl)but-3-enoate
CID 163210308
ethyl 2-benzyl-2-[(4-methoxyphenyl)methylsulfanylmethyl]-4-oxobutanoate
CID 54271832
ethyl 2-benzyl-2-fluorobut-3-enoate
CID 71480711
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate?
The IUPAC name of diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate (CID 11451869) is diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate is CCOC(=O)C(/C=C/c1ccc(OC)cc1)(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate?
The InChIKey is PSIBYPPAEBEKSL-FOCLMDBBSA-N. The full InChI is InChI=1S/C23H26O5/c1-4-27-21(24)23(22(25)28-5-2,17-19-9-7-6-8-10-19)16-15-18-11-13-20(26-3)14-12-18/h6-16H,4-5,17H2,1-3H3/b16-15+.
What are the key properties of diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate?
diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate has a molecular weight of 382.46 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate is sourced from PubChem (CID 11451869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).