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

C20H20O3 — CID 7849600

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccc(C)c(C(=O)COC(=O)/C=C/c2ccccc2C)c1
InChIInChI=1S/C20H20O3/c1-14-8-9-16(3)18(12-14)19(21)13-23-20(22)11-10-17-7-5-4-6-15(17)2/h4-12H,13H2,1-3H3/b11-10+
InChIKeyHMXIRBWACTXJMM-ZHACJKMWSA-N
MW308.38 g/mol
LogP4.05
Rot. Bonds5

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

[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 7849600) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID7849600
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccc(C)c(C(=O)COC(=O)/C=C/c2ccccc2C)c1
InChIInChI=1S/C20H20O3/c1-14-8-9-16(3)18(12-14)19(21)13-23-20(22)11-10-17-7-5-4-6-15(17)2/h4-12H,13H2,1-3H3/b11-10+
InChIKeyHMXIRBWACTXJMM-ZHACJKMWSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4281561
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542439
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850073
[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] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734671
methyl 3-[2,5-dimethyl-3-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]pyrrol-1-yl]propanoate
CID 7850377
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
CID 2565891
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849728
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253487

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 7849600) is [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is Cc1ccc(C)c(C(=O)COC(=O)/C=C/c2ccccc2C)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is HMXIRBWACTXJMM-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H20O3/c1-14-8-9-16(3)18(12-14)19(21)13-23-20(22)11-10-17-7-5-4-6-15(17)2/h4-12H,13H2,1-3H3/b11-10+.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 308.38 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7849600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).