3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid

C12H15IO5 — CID 122391909

IUPAC3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(CCC(=O)O)c(I)c(OC)c1OC
InChIInChI=1S/C12H15IO5/c1-16-8-6-7(4-5-9(14)15)10(13)12(18-3)11(8)17-2/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyGHDJZOUBBRZGCH-UHFFFAOYSA-N
MW366.15 g/mol
LogP2.33
Rot. Bonds6

About 3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid

3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid (PubChem CID 122391909) has the molecular formula C12H15IO5 and a molecular weight of 366.15 g/mol. Its IUPAC name is 3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid
PubChem CID122391909
Molecular FormulaC12H15IO5
Molecular Weight366.15 g/mol
Exact Mass366.00
IUPAC Name3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(CCC(=O)O)c(I)c(OC)c1OC
InChIInChI=1S/C12H15IO5/c1-16-8-6-7(4-5-9(14)15)10(13)12(18-3)11(8)17-2/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyGHDJZOUBBRZGCH-UHFFFAOYSA-N
XLogP2.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.15
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid 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-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117349160
3-(3-bromo-2,5-dimethoxy-4-methylphenyl)propanoic acid
CID 117488026
3-(2-hydroxy-3,4-dimethoxyphenyl)propanoic acid
CID 117325047
3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid
CID 117335780
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanoic acid
CID 84714596
3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid
CID 117367256
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117406006
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid
CID 117393988
3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid
CID 168604302
2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid
CID 117406003
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid?
The IUPAC name of 3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid (CID 122391909) is 3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid is COc1cc(CCC(=O)O)c(I)c(OC)c1OC.
What is the InChIKey of 3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid?
The InChIKey is GHDJZOUBBRZGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO5/c1-16-8-6-7(4-5-9(14)15)10(13)12(18-3)11(8)17-2/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid?
3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid has a molecular weight of 366.15 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 122391909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).