1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one

C11H13ClO2 — CID 134627536

IUPAC1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)CCl)cc1C
InChIInChI=1S/C11H13ClO2/c1-8-5-9(6-10(13)7-12)3-4-11(8)14-2/h3-5H,6-7H2,1-2H3
InChIKeyXPUMUOUGWHGDLZ-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.35
Rot. Bonds4

About 1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one

1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one (PubChem CID 134627536) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
PubChem CID134627536
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)CCl)cc1C
InChIInChI=1S/C11H13ClO2/c1-8-5-9(6-10(13)7-12)3-4-11(8)14-2/h3-5H,6-7H2,1-2H3
InChIKeyXPUMUOUGWHGDLZ-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.35
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

methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134635123
1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
CID 118838029
1-(5-bromo-2-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-one
CID 63410576
1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one
CID 131010200
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
N-(4-chlorophenyl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848482
N-(3,5-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848483
2-(3-methoxy-4-methylphenyl)-N-(4-methoxy-3-methylphenyl)acetamide
CID 87032377
N-[3-(dimethylamino)propyl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 95970771
4-(3-chloropropyl)-1-methoxy-2-methylbenzene
CID 116926643
2-[[2-(4-methoxy-3-methylphenyl)acetyl]-methylamino]propanoic acid
CID 110834445
2-(4-methoxy-3-methylphenyl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 100684189

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one?
The IUPAC name of 1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one (CID 134627536) is 1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one is COc1ccc(CC(=O)CCl)cc1C.
What is the InChIKey of 1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one?
The InChIKey is XPUMUOUGWHGDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-8-5-9(6-10(13)7-12)3-4-11(8)14-2/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one?
1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one has a molecular weight of 212.68 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one is sourced from PubChem (CID 134627536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).