(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid

C16H15IO3 — CID 100535647

IUPAC(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid
SMILESCc1cccc(O[C@@H](Cc2ccc(I)cc2)C(=O)O)c1
InChIInChI=1S/C16H15IO3/c1-11-3-2-4-14(9-11)20-15(16(18)19)10-12-5-7-13(17)8-6-12/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyZWHPNXWRJGYFND-HNNXBMFYSA-N
MW382.20 g/mol
LogP3.67
Rot. Bonds5

About (2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid

(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid (PubChem CID 100535647) has the molecular formula C16H15IO3 and a molecular weight of 382.20 g/mol. Its IUPAC name is (2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid
PubChem CID100535647
Molecular FormulaC16H15IO3
Molecular Weight382.20 g/mol
Exact Mass382.01
IUPAC Name(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid
SMILESCc1cccc(O[C@@H](Cc2ccc(I)cc2)C(=O)O)c1
InChIInChI=1S/C16H15IO3/c1-11-3-2-4-14(9-11)20-15(16(18)19)10-12-5-7-13(17)8-6-12/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyZWHPNXWRJGYFND-HNNXBMFYSA-N
XLogP3.67
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 ≤ 53.67
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

(2R)-2-(3-chlorophenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535710
(2R)-3-(3,5-dichlorophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100540560
3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 133245536
2-(3-methoxyphenoxy)-3-(3-methylphenyl)propanoic acid
CID 133148719
(2S)-2-(3-methylphenoxy)butanedioic acid
CID 141249826
2-(3-methylphenoxy)butanoic acid
CID 4778922
3-(3-chloro-4-methoxyphenyl)-2-(3-methylphenoxy)propanoic acid
CID 133241237
(2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100535930
(2R)-2-(3-methylphenoxy)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 100541174
(2R)-2-(4-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535777
2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid
CID 71544681
(2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535737

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid?
The IUPAC name of (2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid (CID 100535647) is (2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid is Cc1cccc(O[C@@H](Cc2ccc(I)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid?
The InChIKey is ZWHPNXWRJGYFND-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15IO3/c1-11-3-2-4-14(9-11)20-15(16(18)19)10-12-5-7-13(17)8-6-12/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid?
(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid has a molecular weight of 382.20 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid is sourced from PubChem (CID 100535647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).