3-(3,4,5-trimethoxyphenyl)propanoyl chloride

C12H15ClO4 — CID 14650097

IUPAC3-(3,4,5-trimethoxyphenyl)propanoyl chloride
SMILESCOc1cc(CCC(=O)Cl)cc(OC)c1OC
InChIInChI=1S/C12H15ClO4/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3
InChIKeyIBSSQHOLZVHSAW-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.41
Rot. Bonds6

About 3-(3,4,5-trimethoxyphenyl)propanoyl chloride

3-(3,4,5-trimethoxyphenyl)propanoyl chloride (PubChem CID 14650097) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)propanoyl chloride.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)propanoyl chloride
PubChem CID14650097
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name3-(3,4,5-trimethoxyphenyl)propanoyl chloride
SMILESCOc1cc(CCC(=O)Cl)cc(OC)c1OC
InChIInChI=1S/C12H15ClO4/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3
InChIKeyIBSSQHOLZVHSAW-UHFFFAOYSA-N
XLogP2.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
N-methyl-3-(3,4,5-trimethoxyphenyl)propanehydrazide
CID 116845027
N-methoxy-N-methyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 11832915
1,2,3-trimethoxy-5-(3-methylbut-3-enyl)benzene
CID 146002715
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 602587
4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
CID 86067899
2-(3,4,5-trimethoxyphenyl)ethyl acetate
CID 151337220
N-[3-(methylamino)propyl]-3-(3,4,5-trimethoxyphenyl)propanamide;hydrochloride
CID 119430660
N-(1-amino-2-methylpropan-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 119522297
N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide
CID 115193996

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)propanoyl chloride?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)propanoyl chloride (CID 14650097) is 3-(3,4,5-trimethoxyphenyl)propanoyl chloride.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)propanoyl chloride?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)propanoyl chloride is COc1cc(CCC(=O)Cl)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)propanoyl chloride?
The InChIKey is IBSSQHOLZVHSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-(3,4,5-trimethoxyphenyl)propanoyl chloride?
3-(3,4,5-trimethoxyphenyl)propanoyl chloride has a molecular weight of 258.70 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)propanoyl chloride is sourced from PubChem (CID 14650097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).