[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C21H20Cl2O3 — CID 7873941

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H20Cl2O3/c1-21(2,3)16-8-4-15(5-9-16)19(24)13-26-20(25)11-7-14-6-10-17(22)12-18(14)23/h4-12H,13H2,1-3H3/b11-7+
InChIKeyXYCFVNXJNIQPON-YRNVUSSQSA-N
MW391.29 g/mol
LogP5.73
Rot. Bonds5

About [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 7873941) has the molecular formula C21H20Cl2O3 and a molecular weight of 391.29 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID7873941
Molecular FormulaC21H20Cl2O3
Molecular Weight391.29 g/mol
Exact Mass390.08
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H20Cl2O3/c1-21(2,3)16-8-4-15(5-9-16)19(24)13-26-20(25)11-7-14-6-10-17(22)12-18(14)23/h4-12H,13H2,1-3H3/b11-7+
InChIKeyXYCFVNXJNIQPON-YRNVUSSQSA-N
XLogP5.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.29
LogP ≤ 55.73
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

1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 4531799
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3460107
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867797
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3878959
(2-benzamido-2-oxoethyl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867816
[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3493872
[2-(4-acetamidoanilino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867860
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515883
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 9018583
[2-(4-chlorophenyl)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 3597568
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867798

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 7873941) is [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is CC(C)(C)c1ccc(C(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is XYCFVNXJNIQPON-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H20Cl2O3/c1-21(2,3)16-8-4-15(5-9-16)19(24)13-26-20(25)11-7-14-6-10-17(22)12-18(14)23/h4-12H,13H2,1-3H3/b11-7+.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 391.29 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 7873941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).