[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate

C21H22O5 — CID 4281561

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)c2cc(C)ccc2C)c(OC)c1
InChIInChI=1S/C21H22O5/c1-14-5-6-15(2)18(11-14)19(22)13-26-21(23)10-8-16-7-9-17(24-3)12-20(16)25-4/h5-12H,13H2,1-4H3
InChIKeySUYGUHPWRHNBND-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.76
Rot. Bonds7

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 4281561) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID4281561
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)c2cc(C)ccc2C)c(OC)c1
InChIInChI=1S/C21H22O5/c1-14-5-6-15(2)18(11-14)19(22)13-26-21(23)10-8-16-7-9-17(24-3)12-20(16)25-4/h5-12H,13H2,1-4H3
InChIKeySUYGUHPWRHNBND-UHFFFAOYSA-N
XLogP3.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787979
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542439
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4304363
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849600
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604381
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604383
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6091769
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8935513
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4008524
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8023796
(3,4-dimethylphenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732859

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 4281561) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCC(=O)c2cc(C)ccc2C)c(OC)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is SUYGUHPWRHNBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-14-5-6-15(2)18(11-14)19(22)13-26-21(23)10-8-16-7-9-17(24-3)12-20(16)25-4/h5-12H,13H2,1-4H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 354.40 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4281561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).