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

C12H15IO4 — CID 152966840

IUPAC3-(3,4,5-trimethoxyphenyl)propanoyl iodide
SMILESCOc1cc(CCC(=O)I)cc(OC)c1OC
InChIInChI=1S/C12H15IO4/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3
InChIKeyURRNAFSUWQUKBI-UHFFFAOYSA-N
MW350.15 g/mol
LogP2.61
Rot. Bonds6

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

3-(3,4,5-trimethoxyphenyl)propanoyl iodide (PubChem CID 152966840) has the molecular formula C12H15IO4 and a molecular weight of 350.15 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)propanoyl iodide.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)propanoyl iodide
PubChem CID152966840
Molecular FormulaC12H15IO4
Molecular Weight350.15 g/mol
Exact Mass350.00
IUPAC Name3-(3,4,5-trimethoxyphenyl)propanoyl iodide
SMILESCOc1cc(CCC(=O)I)cc(OC)c1OC
InChIInChI=1S/C12H15IO4/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3
InChIKeyURRNAFSUWQUKBI-UHFFFAOYSA-N
XLogP2.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,4,5-trimethoxyphenyl)propanoyl iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097
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
3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 602587
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
CID 86067899
2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide
CID 166661736
2-(3,4,5-trimethoxyphenyl)ethyl acetate
CID 151337220
naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2677389
5-(3-iodopropyl)-1,2,3-trimethoxybenzene
CID 10640570

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)propanoyl iodide?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)propanoyl iodide (CID 152966840) is 3-(3,4,5-trimethoxyphenyl)propanoyl iodide.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)propanoyl iodide?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)propanoyl iodide is COc1cc(CCC(=O)I)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)propanoyl iodide?
The InChIKey is URRNAFSUWQUKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO4/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 iodide?
3-(3,4,5-trimethoxyphenyl)propanoyl iodide has a molecular weight of 350.15 g/mol, XLogP of 2.61, 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 iodide is sourced from PubChem (CID 152966840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).