1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione

C13H14Cl2O3 — CID 43321488

IUPAC1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione
SMILESCCOCCC(=O)CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2O3/c1-2-18-6-5-10(16)8-13(17)11-4-3-9(14)7-12(11)15/h3-4,7H,2,5-6,8H2,1H3
InChIKeyZYEBAKVSPWKVDO-UHFFFAOYSA-N
MW289.16 g/mol
LogP3.56
Rot. Bonds7

About 1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione

1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione (PubChem CID 43321488) has the molecular formula C13H14Cl2O3 and a molecular weight of 289.16 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione
PubChem CID43321488
Molecular FormulaC13H14Cl2O3
Molecular Weight289.16 g/mol
Exact Mass288.03
IUPAC Name1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione
SMILESCCOCCC(=O)CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2O3/c1-2-18-6-5-10(16)8-13(17)11-4-3-9(14)7-12(11)15/h3-4,7H,2,5-6,8H2,1H3
InChIKeyZYEBAKVSPWKVDO-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)decane-1,3-dione
CID 43321487
1-(2,4-dichlorophenyl)-2-(2-ethoxyethoxy)propan-1-one
CID 43798400
1-(2,4-dichlorophenyl)-2-(1-ethoxypropan-2-yloxy)ethanone
CID 103489285
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606
N-(4-chloro-2-pyridinyl)-3-ethoxypropanamide
CID 115626770
1-(4-chlorophenyl)-3-ethoxypropan-1-one
CID 115601476
N-(4-chlorophenyl)-3-ethoxypropanamide
CID 2972757
1-(2,4-dichlorophenyl)-2-[2-ethoxyethyl(ethyl)amino]propan-1-one
CID 63696693
5-ethoxy-1-(4-fluorophenyl)pentane-1,3-dione
CID 43138983
5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione
CID 43321496
5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione
CID 61308565

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione (CID 43321488) is 1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione is CCOCCC(=O)CC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione?
The InChIKey is ZYEBAKVSPWKVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O3/c1-2-18-6-5-10(16)8-13(17)11-4-3-9(14)7-12(11)15/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione?
1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione has a molecular weight of 289.16 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-ethoxypentane-1,3-dione is sourced from PubChem (CID 43321488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).