diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate

C20H26O5 — CID 135079406

IUPACdiethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/c1ccc(OC)cc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O5/c1-5-14-20(18(21)24-6-2,19(22)25-7-3)15-8-9-16-10-12-17(23-4)13-11-16/h5,8-13H,1,6-7,14-15H2,2-4H3/b9-8+
InChIKeyKCWXHIQJOBAJCG-CMDGGOBGSA-N
MW346.42 g/mol
LogP3.79
Rot. Bonds10

About diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate

diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 135079406) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID135079406
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namediethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/c1ccc(OC)cc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O5/c1-5-14-20(18(21)24-6-2,19(22)25-7-3)15-8-9-16-10-12-17(23-4)13-11-16/h5,8-13H,1,6-7,14-15H2,2-4H3/b9-8+
InChIKeyKCWXHIQJOBAJCG-CMDGGOBGSA-N
XLogP3.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate (CID 135079406) is diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C/c1ccc(OC)cc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is KCWXHIQJOBAJCG-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H26O5/c1-5-14-20(18(21)24-6-2,19(22)25-7-3)15-8-9-16-10-12-17(23-4)13-11-16/h5,8-13H,1,6-7,14-15H2,2-4H3/b9-8+.
What are the key properties of diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate?
diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 346.42 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 135079406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).