4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one

C13H17ClO4 — CID 67729285

IUPAC4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one
SMILESCOc1cc(C(Cl)CC(C)=O)cc(OC)c1OC
InChIInChI=1S/C13H17ClO4/c1-8(15)5-10(14)9-6-11(16-2)13(18-4)12(7-9)17-3/h6-7,10H,5H2,1-4H3
InChIKeyWTHYTSNJVSXZRK-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.97
Rot. Bonds6

About 4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one

4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one (PubChem CID 67729285) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one.

Molecular Properties

Compound Name4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one
PubChem CID67729285
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one
SMILESCOc1cc(C(Cl)CC(C)=O)cc(OC)c1OC
InChIInChI=1S/C13H17ClO4/c1-8(15)5-10(14)9-6-11(16-2)13(18-4)12(7-9)17-3/h6-7,10H,5H2,1-4H3
InChIKeyWTHYTSNJVSXZRK-UHFFFAOYSA-N
XLogP2.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 116940614
4-(3,4,5-trimethoxyphenoxy)pentan-2-one
CID 113408873
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420
(2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 93182014
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol
CID 115816807
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
N-[1-(3,4,5-trimethoxyphenyl)ethyl]hydroxylamine
CID 82684824
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
[2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium
CID 23378435

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one?
The IUPAC name of 4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one (CID 67729285) is 4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one.
What is the SMILES notation for 4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one?
The canonical SMILES for 4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one is COc1cc(C(Cl)CC(C)=O)cc(OC)c1OC.
What is the InChIKey of 4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one?
The InChIKey is WTHYTSNJVSXZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-8(15)5-10(14)9-6-11(16-2)13(18-4)12(7-9)17-3/h6-7,10H,5H2,1-4H3.
What are the key properties of 4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one?
4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one has a molecular weight of 272.73 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one is sourced from PubChem (CID 67729285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).