[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate

C14H16Cl2O3 — CID 2378941

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2O3/c1-3-9(4-2)14(18)19-8-13(17)11-6-5-10(15)7-12(11)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyBENKCSPFXGKQMC-UHFFFAOYSA-N
MW303.18 g/mol
LogP4.16
Rot. Bonds6

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate (PubChem CID 2378941) has the molecular formula C14H16Cl2O3 and a molecular weight of 303.18 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate
PubChem CID2378941
Molecular FormulaC14H16Cl2O3
Molecular Weight303.18 g/mol
Exact Mass302.05
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2O3/c1-3-9(4-2)14(18)19-8-13(17)11-6-5-10(15)7-12(11)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyBENKCSPFXGKQMC-UHFFFAOYSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate (CID 2378941) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate is CCC(CC)C(=O)OCC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate?
The InChIKey is BENKCSPFXGKQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O3/c1-3-9(4-2)14(18)19-8-13(17)11-6-5-10(15)7-12(11)16/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate has a molecular weight of 303.18 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate is sourced from PubChem (CID 2378941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).