2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid

C16H15IO3 — CID 105344905

IUPAC2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(COc2cccc(I)c2)cc1
InChIInChI=1S/C16H15IO3/c1-11(16(18)19)13-7-5-12(6-8-13)10-20-15-4-2-3-14(17)9-15/h2-9,11H,10H2,1H3,(H,18,19)
InChIKeyWXENRRUPEFJODZ-UHFFFAOYSA-N
MW382.20 g/mol
LogP4.06
Rot. Bonds5

About 2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid

2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid (PubChem CID 105344905) has the molecular formula C16H15IO3 and a molecular weight of 382.20 g/mol. Its IUPAC name is 2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid
PubChem CID105344905
Molecular FormulaC16H15IO3
Molecular Weight382.20 g/mol
Exact Mass382.01
IUPAC Name2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(COc2cccc(I)c2)cc1
InChIInChI=1S/C16H15IO3/c1-11(16(18)19)13-7-5-12(6-8-13)10-20-15-4-2-3-14(17)9-15/h2-9,11H,10H2,1H3,(H,18,19)
InChIKeyWXENRRUPEFJODZ-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(4-iodophenyl)methoxy]phenyl]ethanol
CID 65476801
4-[(3-iodophenoxy)methyl]aniline
CID 43144814
2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid
CID 105344783
2-[4-(ethoxymethyl)phenyl]propanoic acid
CID 83883711
2-[2-[(3-iodophenoxy)methyl]phenyl]acetic acid
CID 113314320
2-[4-(1-phenylethoxymethyl)phenyl]propanoic acid
CID 105344853
benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 70397497
3-(3-iodophenoxy)-2-methylpropanamide
CID 61400057
2-(3-iodophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 7694493
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid
CID 105345020
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-(4-phenoxyphenyl)propanoic acid
CID 527817

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid (CID 105344905) is 2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(COc2cccc(I)c2)cc1.
What is the InChIKey of 2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid?
The InChIKey is WXENRRUPEFJODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IO3/c1-11(16(18)19)13-7-5-12(6-8-13)10-20-15-4-2-3-14(17)9-15/h2-9,11H,10H2,1H3,(H,18,19).
What are the key properties of 2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid?
2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid has a molecular weight of 382.20 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 105344905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).