2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone

C11H12Cl2O2 — CID 82295620

IUPAC2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone
SMILESCCOc1cc(C)c(C(=O)CCl)cc1Cl
InChIInChI=1S/C11H12Cl2O2/c1-3-15-11-4-7(2)8(5-9(11)13)10(14)6-12/h4-5H,3,6H2,1-2H3
InChIKeyXNDAPCGTZKWPMB-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.47
Rot. Bonds4

About 2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone

2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone (PubChem CID 82295620) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is 2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone
PubChem CID82295620
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Name2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone
SMILESCCOc1cc(C)c(C(=O)CCl)cc1Cl
InChIInChI=1S/C11H12Cl2O2/c1-3-15-11-4-7(2)8(5-9(11)13)10(14)6-12/h4-5H,3,6H2,1-2H3
InChIKeyXNDAPCGTZKWPMB-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
2-chloro-1-(4,5-dichloro-2-ethoxyphenyl)ethanone
CID 82553894
2-chloro-1-(2,5-dimethyl-4-propoxyphenyl)ethanone
CID 82053559
1-(5-chloro-4-ethoxy-2-methylphenyl)-2-(methylamino)butan-1-one
CID 112512970
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one
CID 105400923
5-chloro-4-ethoxy-2-methyl-N-pyrimidin-2-ylbenzamide
CID 110762158
5-chloro-4-ethoxy-2-methylphenol
CID 82490779
2-amino-1-(4-ethoxy-2,5-dimethylphenyl)ethanone
CID 82048712
1-(4-ethoxy-2,5-dimethylphenyl)-2-sulfanylethanone
CID 82128115
ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808998
4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde
CID 110762143

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone?
The IUPAC name of 2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone (CID 82295620) is 2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone?
The canonical SMILES for 2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone is CCOc1cc(C)c(C(=O)CCl)cc1Cl.
What is the InChIKey of 2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone?
The InChIKey is XNDAPCGTZKWPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-3-15-11-4-7(2)8(5-9(11)13)10(14)6-12/h4-5H,3,6H2,1-2H3.
What are the key properties of 2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone?
2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone has a molecular weight of 247.12 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone is sourced from PubChem (CID 82295620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).