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

C26H32O4 — CID 11165724

IUPACdiethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
SMILESCCCCC(C(=O)OCC)(C(=O)OCC)[C@H](/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C26H32O4/c1-4-7-20-26(24(27)29-5-2,25(28)30-6-3)23(22-16-12-9-13-17-22)19-18-21-14-10-8-11-15-21/h8-19,23H,4-7,20H2,1-3H3/b19-18+/t23-/m1/s1
InChIKeyNIUZURQXCSHBMB-KIYMODEPSA-N
MW408.54 g/mol
LogP5.79
Rot. Bonds11

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

diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate (PubChem CID 11165724) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
PubChem CID11165724
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Namediethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
SMILESCCCCC(C(=O)OCC)(C(=O)OCC)[C@H](/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C26H32O4/c1-4-7-20-26(24(27)29-5-2,25(28)30-6-3)23(22-16-12-9-13-17-22)19-18-21-14-10-8-11-15-21/h8-19,23H,4-7,20H2,1-3H3/b19-18+/t23-/m1/s1
InChIKeyNIUZURQXCSHBMB-KIYMODEPSA-N
XLogP5.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate 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-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate
CID 11015080
dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 102049084
diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11002654
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate
CID 102065413
ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate
CID 102471768
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
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
ethyl (E,2R)-2-amino-2-ethyl-5-phenylpent-4-enoate
CID 146162572
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
CID 101469617

Frequently Asked Questions

What is the IUPAC name of diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate (CID 11165724) is diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate is CCCCC(C(=O)OCC)(C(=O)OCC)[C@H](/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate?
The InChIKey is NIUZURQXCSHBMB-KIYMODEPSA-N. The full InChI is InChI=1S/C26H32O4/c1-4-7-20-26(24(27)29-5-2,25(28)30-6-3)23(22-16-12-9-13-17-22)19-18-21-14-10-8-11-15-21/h8-19,23H,4-7,20H2,1-3H3/b19-18+/t23-/m1/s1.
What are the key properties of diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate?
diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate has a molecular weight of 408.54 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate is sourced from PubChem (CID 11165724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).