(1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one

C10H11ClO2 — CID 86318456

IUPAC(1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one
SMILESCOc1ccc([C@H](Cl)C(C)=O)cc1
InChIInChI=1S/C10H11ClO2/c1-7(12)10(11)8-3-5-9(13-2)6-4-8/h3-6,10H,1-2H3/t10-/m1/s1
InChIKeyGRZVJGRJFJOGJT-SNVBAGLBSA-N
MW198.65 g/mol
LogP2.56
Rot. Bonds3

About (1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one

(1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one (PubChem CID 86318456) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is (1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name(1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one
PubChem CID86318456
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name(1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one
SMILESCOc1ccc([C@H](Cl)C(C)=O)cc1
InChIInChI=1S/C10H11ClO2/c1-7(12)10(11)8-3-5-9(13-2)6-4-8/h3-6,10H,1-2H3/t10-/m1/s1
InChIKeyGRZVJGRJFJOGJT-SNVBAGLBSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.56
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-hydroxy-1-(4-methoxyphenyl)propan-2-one
CID 10080999
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
2-chloro-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide
CID 82110533
chloro-(4-methoxyphenyl)methanol
CID 130923369
(3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 129403910
2-chloro-2-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012
1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one
CID 130894180
1-chloro-1-(2-chloro-5-methoxyphenyl)propan-2-one
CID 131170136
1-chloro-1-(2-hydroxy-5-methoxyphenyl)propan-2-one
CID 131010117
1-chloro-1-phenylpropan-2-one;ethane
CID 143290485
1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one
CID 82161718
(3R)-2-chloro-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 140981337

Frequently Asked Questions

What is the IUPAC name of (1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one?
The IUPAC name of (1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one (CID 86318456) is (1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one.
What is the SMILES notation for (1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one?
The canonical SMILES for (1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one is COc1ccc([C@H](Cl)C(C)=O)cc1.
What is the InChIKey of (1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one?
The InChIKey is GRZVJGRJFJOGJT-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-7(12)10(11)8-3-5-9(13-2)6-4-8/h3-6,10H,1-2H3/t10-/m1/s1.
What are the key properties of (1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one?
(1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one has a molecular weight of 198.65 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one is sourced from PubChem (CID 86318456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).