(2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid

C18H19IO3 — CID 100535930

IUPAC(2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
SMILESCc1cc(C)c(C)c(O[C@H](Cc2ccc(I)cc2)C(=O)O)c1
InChIInChI=1S/C18H19IO3/c1-11-8-12(2)13(3)16(9-11)22-17(18(20)21)10-14-4-6-15(19)7-5-14/h4-9,17H,10H2,1-3H3,(H,20,21)/t17-/m1/s1
InChIKeyFMMQYLNDKMVTFL-QGZVFWFLSA-N
MW410.25 g/mol
LogP4.29
Rot. Bonds5

About (2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid

(2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid (PubChem CID 100535930) has the molecular formula C18H19IO3 and a molecular weight of 410.25 g/mol. Its IUPAC name is (2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
PubChem CID100535930
Molecular FormulaC18H19IO3
Molecular Weight410.25 g/mol
Exact Mass410.04
IUPAC Name(2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
SMILESCc1cc(C)c(C)c(O[C@H](Cc2ccc(I)cc2)C(=O)O)c1
InChIInChI=1S/C18H19IO3/c1-11-8-12(2)13(3)16(9-11)22-17(18(20)21)10-14-4-6-15(19)7-5-14/h4-9,17H,10H2,1-3H3,(H,20,21)/t17-/m1/s1
InChIKeyFMMQYLNDKMVTFL-QGZVFWFLSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 54.29
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

(2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100531094
(2R)-3-(2,6-dimethylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100528023
(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100535647
(2S)-3-(5-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100537835
(2R)-2-(4-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535777
2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
CID 133221253
(2S)-3-(2,4-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100545560
(2R)-2-(2-methylphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525412
2-ethoxy-3-(4-iodophenyl)propanoic acid
CID 133245448
(2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535737
(2R)-2-(3-chlorophenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535710
(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528641

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
The IUPAC name of (2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid (CID 100535930) is (2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid.
What is the SMILES notation for (2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
The canonical SMILES for (2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid is Cc1cc(C)c(C)c(O[C@H](Cc2ccc(I)cc2)C(=O)O)c1.
What is the InChIKey of (2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
The InChIKey is FMMQYLNDKMVTFL-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19IO3/c1-11-8-12(2)13(3)16(9-11)22-17(18(20)21)10-14-4-6-15(19)7-5-14/h4-9,17H,10H2,1-3H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid?
(2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid has a molecular weight of 410.25 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid is sourced from PubChem (CID 100535930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).