3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one

C12H15ClO2 — CID 134625671

IUPAC3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one
SMILESCCOc1cc(C)cc(C(=O)CCCl)c1
InChIInChI=1S/C12H15ClO2/c1-3-15-11-7-9(2)6-10(8-11)12(14)4-5-13/h6-8H,3-5H2,1-2H3
InChIKeyOGMXYAIBDVOBGV-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.21
Rot. Bonds5

About 3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one

3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one (PubChem CID 134625671) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one
PubChem CID134625671
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one
SMILESCCOc1cc(C)cc(C(=O)CCCl)c1
InChIInChI=1S/C12H15ClO2/c1-3-15-11-7-9(2)6-10(8-11)12(14)4-5-13/h6-8H,3-5H2,1-2H3
InChIKeyOGMXYAIBDVOBGV-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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

ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate
CID 134642963
3-chloro-1-(3-chloro-5-methoxyphenyl)propan-1-one
CID 134658373
3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one
CID 134624807
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one
CID 118819069
ethyl 3-(3-chloropropanoyl)-5-iodobenzoate
CID 134642712
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one
CID 14682895
ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate
CID 134641825
1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one
CID 105080881
methyl 4-(3-ethoxy-5-methoxyphenyl)-2,4-dioxobutanoate
CID 154024614
ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate
CID 134642724

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one?
The IUPAC name of 3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one (CID 134625671) is 3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one?
The canonical SMILES for 3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one is CCOc1cc(C)cc(C(=O)CCCl)c1.
What is the InChIKey of 3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one?
The InChIKey is OGMXYAIBDVOBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-3-15-11-7-9(2)6-10(8-11)12(14)4-5-13/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one?
3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one has a molecular weight of 226.70 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one is sourced from PubChem (CID 134625671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).