1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione

C11H11ClO3 — CID 82287879

IUPAC1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione
SMILESCCOc1ccc(C(=O)C(C)=O)cc1Cl
InChIInChI=1S/C11H11ClO3/c1-3-15-10-5-4-8(6-9(10)12)11(14)7(2)13/h4-6H,3H2,1-2H3
InChIKeyGFMGHINBGVWDGE-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.51
Rot. Bonds4

About 1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione

1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione (PubChem CID 82287879) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione.

Molecular Properties

Compound Name1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione
PubChem CID82287879
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione
SMILESCCOc1ccc(C(=O)C(C)=O)cc1Cl
InChIInChI=1S/C11H11ClO3/c1-3-15-10-5-4-8(6-9(10)12)11(14)7(2)13/h4-6H,3H2,1-2H3
InChIKeyGFMGHINBGVWDGE-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042
3-chloro-4-ethoxybenzoate
CID 6927202
(E)-3-(3-chloro-4-ethoxyphenyl)but-2-enoic acid
CID 82292845
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione
CID 141186544
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
1-(3-chloro-4-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052865
3-chloro-4-ethoxy-N-(2-methylpropyl)benzamide
CID 1250371
1-(3-chloro-4-ethoxyphenyl)-2-(ethylamino)propan-1-one
CID 112512675
3-chloro-N-(4-chlorophenyl)-4-ethoxybenzamide
CID 876518
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604
3-chloro-N-(3,5-dimethylphenyl)-4-ethoxybenzamide
CID 806791

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione?
The IUPAC name of 1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione (CID 82287879) is 1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione.
What is the SMILES notation for 1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione?
The canonical SMILES for 1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione is CCOc1ccc(C(=O)C(C)=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione?
The InChIKey is GFMGHINBGVWDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-3-15-10-5-4-8(6-9(10)12)11(14)7(2)13/h4-6H,3H2,1-2H3.
What are the key properties of 1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione?
1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione has a molecular weight of 226.66 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione is sourced from PubChem (CID 82287879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).