1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one

C12H15ClO2 — CID 134616928

IUPAC1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one
SMILESCCOc1c(C)cccc1CC(=O)CCl
InChIInChI=1S/C12H15ClO2/c1-3-15-12-9(2)5-4-6-10(12)7-11(14)8-13/h4-6H,3,7-8H2,1-2H3
InChIKeySUIQASWNCGAPQO-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.74
Rot. Bonds5

About 1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one

1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one (PubChem CID 134616928) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one
PubChem CID134616928
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one
SMILESCCOc1c(C)cccc1CC(=O)CCl
InChIInChI=1S/C12H15ClO2/c1-3-15-12-9(2)5-4-6-10(12)7-11(14)8-13/h4-6H,3,7-8H2,1-2H3
InChIKeySUIQASWNCGAPQO-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.74
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

1-chloro-3-(3-ethoxy-2-methylphenyl)propan-2-one
CID 134616941
1-chloro-3-(2-fluoro-3-methylphenyl)propan-2-one
CID 130881857
2-ethoxy-1,3-dimethylbenzene;trichloroalumane
CID 175224495
1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one
CID 130881828
N-[(2-ethoxy-3-methylphenyl)methyl]ethanamine
CID 97179094
methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate
CID 134633955
1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
CID 131294965
ethane;2-ethoxy-1,3-dimethylbenzene
CID 91163284
(2,6-dimethylphenyl) 2-chloroacetate
CID 54160838
1-(2-ethoxy-3-methylphenyl)ethanone
CID 82074964
2-(3-chloro-2-ethoxyphenyl)acetic acid
CID 75525846
ethyl 2-(bromomethyl)-6-(3-chloro-2-oxopropyl)benzoate
CID 134648977

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one?
The IUPAC name of 1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one (CID 134616928) is 1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one is CCOc1c(C)cccc1CC(=O)CCl.
What is the InChIKey of 1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one?
The InChIKey is SUIQASWNCGAPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-3-15-12-9(2)5-4-6-10(12)7-11(14)8-13/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one?
1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one has a molecular weight of 226.70 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one is sourced from PubChem (CID 134616928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).