3-(2,5-diiodophenyl)propanoic acid

C9H8I2O2 — CID 127255765

IUPAC3-(2,5-diiodophenyl)propanoic acid
SMILESO=C(O)CCc1cc(I)ccc1I
InChIInChI=1S/C9H8I2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,1,4H2,(H,12,13)
InChIKeyDACGHOLLKPAKTN-UHFFFAOYSA-N
MW401.97 g/mol
LogP2.91
Rot. Bonds3

About 3-(2,5-diiodophenyl)propanoic acid

3-(2,5-diiodophenyl)propanoic acid (PubChem CID 127255765) has the molecular formula C9H8I2O2 and a molecular weight of 401.97 g/mol. Its IUPAC name is 3-(2,5-diiodophenyl)propanoic acid.

Molecular Properties

Compound Name3-(2,5-diiodophenyl)propanoic acid
PubChem CID127255765
Molecular FormulaC9H8I2O2
Molecular Weight401.97 g/mol
Exact Mass401.86
IUPAC Name3-(2,5-diiodophenyl)propanoic acid
SMILESO=C(O)CCc1cc(I)ccc1I
InChIInChI=1S/C9H8I2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,1,4H2,(H,12,13)
InChIKeyDACGHOLLKPAKTN-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.97
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-4-iodophenyl)propanoic acid
CID 91883071
3-[2-[tert-butyl(dimethyl)silyl]oxy-5-iodophenyl]propanoic acid
CID 19375763
2-(2-ethyl-4-iodophenyl)acetic acid
CID 91883775
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
3-(2-bicyclo[3.1.0]hexa-1,3,5-trienyl)propanoic acid
CID 66864173
4-(4-iodophenyl)butanoic acid
CID 4645427
3-(4-amino-3-iodophenyl)propanoic acid
CID 11369803
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
methyl 3-(5-iodo-2-methoxyphenyl)propanoate
CID 82552102
3-[2-(carboxymethyl)-4-fluorophenyl]propanoic acid
CID 91883856
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
15-(3-iodophenyl)pentadecanoic acid
CID 14771645

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-diiodophenyl)propanoic acid?
The IUPAC name of 3-(2,5-diiodophenyl)propanoic acid (CID 127255765) is 3-(2,5-diiodophenyl)propanoic acid.
What is the SMILES notation for 3-(2,5-diiodophenyl)propanoic acid?
The canonical SMILES for 3-(2,5-diiodophenyl)propanoic acid is O=C(O)CCc1cc(I)ccc1I.
What is the InChIKey of 3-(2,5-diiodophenyl)propanoic acid?
The InChIKey is DACGHOLLKPAKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8I2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,1,4H2,(H,12,13).
What are the key properties of 3-(2,5-diiodophenyl)propanoic acid?
3-(2,5-diiodophenyl)propanoic acid has a molecular weight of 401.97 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-diiodophenyl)propanoic acid is sourced from PubChem (CID 127255765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).