ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate

C22H25ClO3 — CID 22261940

IUPACethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cccc(C(C)(C)C)c1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H25ClO3/c1-5-26-21(25)19(20(24)16-9-7-11-18(23)14-16)13-15-8-6-10-17(12-15)22(2,3)4/h6-12,14,19H,5,13H2,1-4H3
InChIKeyMEXBEDYVKAOVIM-UHFFFAOYSA-N
MW372.89 g/mol
LogP5.24
Rot. Bonds6

About ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate

ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate (PubChem CID 22261940) has the molecular formula C22H25ClO3 and a molecular weight of 372.89 g/mol. Its IUPAC name is ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate
PubChem CID22261940
Molecular FormulaC22H25ClO3
Molecular Weight372.89 g/mol
Exact Mass372.15
IUPAC Nameethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cccc(C(C)(C)C)c1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H25ClO3/c1-5-26-21(25)19(20(24)16-9-7-11-18(23)14-16)13-15-8-6-10-17(12-15)22(2,3)4/h6-12,14,19H,5,13H2,1-4H3
InChIKeyMEXBEDYVKAOVIM-UHFFFAOYSA-N
XLogP5.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.89
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 86593310
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate
CID 54051425
ethyl 2-(3-chlorophenyl)-2,3-dimethylbutanoate
CID 117047944
ethyl 3-(3-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoate
CID 62398382
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
ethyl 3-(3-chlorophenyl)-2-cyanopropanoate
CID 15946426
ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate
CID 83042781
[4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate
CID 140733860
methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate
CID 92845848
5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
CID 54177439

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate (CID 22261940) is ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate is CCOC(=O)C(Cc1cccc(C(C)(C)C)c1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate?
The InChIKey is MEXBEDYVKAOVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO3/c1-5-26-21(25)19(20(24)16-9-7-11-18(23)14-16)13-15-8-6-10-17(12-15)22(2,3)4/h6-12,14,19H,5,13H2,1-4H3.
What are the key properties of ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate?
ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate has a molecular weight of 372.89 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate is sourced from PubChem (CID 22261940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).