1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone

C12H15ClO2 — CID 83892755

IUPAC1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone
SMILESCOc1c(Cl)cc(C(C)C)cc1C(C)=O
InChIInChI=1S/C12H15ClO2/c1-7(2)9-5-10(8(3)14)12(15-4)11(13)6-9/h5-7H,1-4H3
InChIKeySXQGFZROUIRSSW-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.67
Rot. Bonds3

About 1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone

1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone (PubChem CID 83892755) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone
PubChem CID83892755
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone
SMILESCOc1c(Cl)cc(C(C)C)cc1C(C)=O
InChIInChI=1S/C12H15ClO2/c1-7(2)9-5-10(8(3)14)12(15-4)11(13)6-9/h5-7H,1-4H3
InChIKeySXQGFZROUIRSSW-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-2-methoxy-5-propan-2-ylbenzohydrazide
CID 50882310
1-(3-chloro-5-ethyl-2-methoxyphenyl)ethanone
CID 83885932
3-acetyl-5-chloro-4-methoxybenzaldehyde
CID 171002136
1-(2-chloro-5-propan-2-ylphenyl)ethanone
CID 83988508
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanol
CID 84692296
1-(5-chloro-2-methoxy-3,4-dimethylphenyl)ethanone
CID 83885925
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117478165
4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 117460388
[(1R,2S)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate
CID 101137826
[(1S,2R)-1-acetyloxy-1-(3,5-dichloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(113C)propan-2-yl] acetate
CID 101137825
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)cyclopropan-1-ol
CID 117354237
3-chloro-2-methoxy-5-methylbenzoyl chloride
CID 50882225

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone?
The IUPAC name of 1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone (CID 83892755) is 1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone?
The canonical SMILES for 1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone is COc1c(Cl)cc(C(C)C)cc1C(C)=O.
What is the InChIKey of 1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone?
The InChIKey is SXQGFZROUIRSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-7(2)9-5-10(8(3)14)12(15-4)11(13)6-9/h5-7H,1-4H3.
What are the key properties of 1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone?
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone has a molecular weight of 226.70 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 83892755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).