3-chloro-4-(2-methoxyphenyl)butan-2-one

C11H13ClO2 — CID 82185002

IUPAC3-chloro-4-(2-methoxyphenyl)butan-2-one
SMILESCOc1ccccc1CC(Cl)C(C)=O
InChIInChI=1S/C11H13ClO2/c1-8(13)10(12)7-9-5-3-4-6-11(9)14-2/h3-6,10H,7H2,1-2H3
InChIKeyCGICUVBSKVRBLC-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.43
Rot. Bonds4

About 3-chloro-4-(2-methoxyphenyl)butan-2-one

3-chloro-4-(2-methoxyphenyl)butan-2-one (PubChem CID 82185002) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 3-chloro-4-(2-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name3-chloro-4-(2-methoxyphenyl)butan-2-one
PubChem CID82185002
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name3-chloro-4-(2-methoxyphenyl)butan-2-one
SMILESCOc1ccccc1CC(Cl)C(C)=O
InChIInChI=1S/C11H13ClO2/c1-8(13)10(12)7-9-5-3-4-6-11(9)14-2/h3-6,10H,7H2,1-2H3
InChIKeyCGICUVBSKVRBLC-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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

(2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate
CID 150902470
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
(2R)-1-(2-methoxyphenyl)propan-2-ol
CID 6951555
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one
CID 82054505
2-chloro-N-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]propanamide
CID 65488311
(2S)-2-chloro-N-[(2-methoxyphenyl)methyl]propanamide
CID 9291152
2-(2-methoxyphenoxy)-3-(2-methoxyphenyl)propanoic acid
CID 133240977
ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate
CID 124526085
N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide
CID 54867173
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanol
CID 63018829
1-(2-chlorophenyl)-3-(2-methoxyphenyl)propan-2-ol
CID 61261227

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-methoxyphenyl)butan-2-one?
The IUPAC name of 3-chloro-4-(2-methoxyphenyl)butan-2-one (CID 82185002) is 3-chloro-4-(2-methoxyphenyl)butan-2-one.
What is the SMILES notation for 3-chloro-4-(2-methoxyphenyl)butan-2-one?
The canonical SMILES for 3-chloro-4-(2-methoxyphenyl)butan-2-one is COc1ccccc1CC(Cl)C(C)=O.
What is the InChIKey of 3-chloro-4-(2-methoxyphenyl)butan-2-one?
The InChIKey is CGICUVBSKVRBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-8(13)10(12)7-9-5-3-4-6-11(9)14-2/h3-6,10H,7H2,1-2H3.
What are the key properties of 3-chloro-4-(2-methoxyphenyl)butan-2-one?
3-chloro-4-(2-methoxyphenyl)butan-2-one has a molecular weight of 212.68 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methoxyphenyl)butan-2-one is sourced from PubChem (CID 82185002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).