diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate

C22H24O4 — CID 71380723

IUPACdiethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1cccc(C=Cc2ccccc2)c1
InChIInChI=1S/C22H24O4/c1-4-25-20(23)22(3,21(24)26-5-2)19-13-9-12-18(16-19)15-14-17-10-7-6-8-11-17/h6-16H,4-5H2,1-3H3
InChIKeyBVEJSOMTSLFIQQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.24
Rot. Bonds7

About diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate

diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate (PubChem CID 71380723) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate
PubChem CID71380723
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Namediethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1cccc(C=Cc2ccccc2)c1
InChIInChI=1S/C22H24O4/c1-4-25-20(23)22(3,21(24)26-5-2)19-13-9-12-18(16-19)15-14-17-10-7-6-8-11-17/h6-16H,4-5H2,1-3H3
InChIKeyBVEJSOMTSLFIQQ-UHFFFAOYSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl acetate;stilbene
CID 159556390
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226
ethyl (E)-2,2-dimethyl-3-oxo-5-phenylpent-4-enoate
CID 102065413
ethyl carbamate;stilbene
CID 175156091
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
ethyl 2,2-difluoro-2-(3-formylphenyl)acetate
CID 118646999
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
diethyl 2-methyl-2-pyridin-3-ylpropanedioate
CID 57301531
ethyl (E,2R)-2-amino-2-ethyl-5-phenylpent-4-enoate
CID 146162572
diethyl 2-dibenzofuran-2-yl-2-methylpropanedioate
CID 163791926

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate (CID 71380723) is diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate is CCOC(=O)C(C)(C(=O)OCC)c1cccc(C=Cc2ccccc2)c1.
What is the InChIKey of diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate?
The InChIKey is BVEJSOMTSLFIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-4-25-20(23)22(3,21(24)26-5-2)19-13-9-12-18(16-19)15-14-17-10-7-6-8-11-17/h6-16H,4-5H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate?
diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate has a molecular weight of 352.43 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[3-(2-phenylethenyl)phenyl]propanedioate is sourced from PubChem (CID 71380723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).