2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid

C19H21IO3 — CID 133221253

IUPAC2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
SMILESCC(C)(C)c1ccccc1OC(Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C19H21IO3/c1-19(2,3)15-6-4-5-7-16(15)23-17(18(21)22)12-13-8-10-14(20)11-9-13/h4-11,17H,12H2,1-3H3,(H,21,22)
InChIKeyFQKGIMPLQUDWCT-UHFFFAOYSA-N
MW424.28 g/mol
LogP4.66
Rot. Bonds5

About 2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid

2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid (PubChem CID 133221253) has the molecular formula C19H21IO3 and a molecular weight of 424.28 g/mol. Its IUPAC name is 2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
PubChem CID133221253
Molecular FormulaC19H21IO3
Molecular Weight424.28 g/mol
Exact Mass424.05
IUPAC Name2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
SMILESCC(C)(C)c1ccccc1OC(Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C19H21IO3/c1-19(2,3)15-6-4-5-7-16(15)23-17(18(21)22)12-13-8-10-14(20)11-9-13/h4-11,17H,12H2,1-3H3,(H,21,22)
InChIKeyFQKGIMPLQUDWCT-UHFFFAOYSA-N
XLogP4.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 54.66
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

2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid
CID 133245386
(2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid
CID 100548911
(2R)-2-(4-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535777
3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid
CID 133245408
(2R)-2-(2-tert-butylphenoxy)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 100550726
(2R)-3-(4-iodophenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100535930
(2R)-2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
CID 100537046
2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
CID 133230889
(2R)-2-(2-methylphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525412
(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100535647
3-(4-tert-butylphenyl)-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 69342374
(2S)-3-(4-ethylphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100530459

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid?
The IUPAC name of 2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid (CID 133221253) is 2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for 2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for 2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid is CC(C)(C)c1ccccc1OC(Cc1ccc(I)cc1)C(=O)O.
What is the InChIKey of 2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid?
The InChIKey is FQKGIMPLQUDWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IO3/c1-19(2,3)15-6-4-5-7-16(15)23-17(18(21)22)12-13-8-10-14(20)11-9-13/h4-11,17H,12H2,1-3H3,(H,21,22).
What are the key properties of 2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid?
2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid has a molecular weight of 424.28 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 133221253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).