[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C20H20O4 — CID 2542439

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C20H20O4/c1-14-7-8-15(2)18(11-14)19(21)13-24-20(22)10-9-16-5-4-6-17(12-16)23-3/h4-12H,13H2,1-3H3/b10-9+
InChIKeyKPJSIKCWTHZXOE-MDZDMXLPSA-N
MW324.38 g/mol
LogP3.75
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 2542439) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID2542439
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C20H20O4/c1-14-7-8-15(2)18(11-14)19(21)13-24-20(22)10-9-16-5-4-6-17(12-16)23-3/h4-12H,13H2,1-3H3/b10-9+
InChIKeyKPJSIKCWTHZXOE-MDZDMXLPSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 3652885
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567389
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6091769
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4281561
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605041
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882514
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253487
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849600
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543449

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 2542439) is [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)c2cc(C)ccc2C)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is KPJSIKCWTHZXOE-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20O4/c1-14-7-8-15(2)18(11-14)19(21)13-24-20(22)10-9-16-5-4-6-17(12-16)23-3/h4-12H,13H2,1-3H3/b10-9+.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 324.38 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2542439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).