2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one

C12H15ClO3 — CID 82254816

IUPAC2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one
SMILESCCC(Cl)C(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C12H15ClO3/c1-4-10(13)12(14)9-7-8(15-2)5-6-11(9)16-3/h5-7,10H,4H2,1-3H3
InChIKeyNPJWCSGTGJALFC-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.90
Rot. Bonds5

About 2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one

2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one (PubChem CID 82254816) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one
PubChem CID82254816
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one
SMILESCCC(Cl)C(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C12H15ClO3/c1-4-10(13)12(14)9-7-8(15-2)5-6-11(9)16-3/h5-7,10H,4H2,1-3H3
InChIKeyNPJWCSGTGJALFC-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanone
CID 82626892
1-(2,5-dimethoxyphenyl)-2-ethoxybutan-1-one
CID 116707667
methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate
CID 112513730
1-(2,5-dimethoxyphenyl)-2,2-dimethoxyethanone
CID 79492414
2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one
CID 46307671
2-(2-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one
CID 46307371
methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
CID 112508924
butan-2-yl 2,5-dimethoxybenzenecarboperoxoate
CID 173265640
2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one
CID 82118567
2-(2,5-dimethoxybenzoyl)pentanenitrile
CID 79405162
1-(2,5-dimethoxyphenyl)-2-(propan-2-ylamino)propan-1-one
CID 82101101
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2360410

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one?
The IUPAC name of 2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one (CID 82254816) is 2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one.
What is the SMILES notation for 2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one?
The canonical SMILES for 2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one is CCC(Cl)C(=O)c1cc(OC)ccc1OC.
What is the InChIKey of 2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one?
The InChIKey is NPJWCSGTGJALFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-4-10(13)12(14)9-7-8(15-2)5-6-11(9)16-3/h5-7,10H,4H2,1-3H3.
What are the key properties of 2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one?
2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one has a molecular weight of 242.70 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one is sourced from PubChem (CID 82254816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).