2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid

C24H24INO3 — CID 69377753

IUPAC2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid
SMILESCC(C)C(C)(c1ccc(I)cc1)c1ccc(OC(C(=O)O)c2ccccn2)cc1
InChIInChI=1S/C24H24INO3/c1-16(2)24(3,17-7-11-19(25)12-8-17)18-9-13-20(14-10-18)29-22(23(27)28)21-6-4-5-15-26-21/h4-16,22H,1-3H3,(H,27,28)
InChIKeyXBOGHYDDIZOJSG-UHFFFAOYSA-N
MW501.36 g/mol
LogP5.85
Rot. Bonds7

About 2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid

2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid (PubChem CID 69377753) has the molecular formula C24H24INO3 and a molecular weight of 501.36 g/mol. Its IUPAC name is 2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid
PubChem CID69377753
Molecular FormulaC24H24INO3
Molecular Weight501.36 g/mol
Exact Mass501.08
IUPAC Name2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid
SMILESCC(C)C(C)(c1ccc(I)cc1)c1ccc(OC(C(=O)O)c2ccccn2)cc1
InChIInChI=1S/C24H24INO3/c1-16(2)24(3,17-7-11-19(25)12-8-17)18-9-13-20(14-10-18)29-22(23(27)28)21-6-4-5-15-26-21/h4-16,22H,1-3H3,(H,27,28)
InChIKeyXBOGHYDDIZOJSG-UHFFFAOYSA-N
XLogP5.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.36
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[4-[(2S)-2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetate
CID 124584773
[4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate
CID 59416696
2-[4-(4-iodophenyl)phenoxy]propanoic acid
CID 16773911
2-[4-[2-[4-(1-carboxyethoxy)phenyl]propan-2-yl]phenoxy]propanoic acid
CID 110193293
tert-butyl 2-(4-iodophenoxy)propanoate
CID 66338461
2-[(1R)-1-phenoxyethyl]pyridine
CID 15893448
1-(4-iodophenyl)-2-phenyl-2-pyridin-2-ylethanone
CID 90680427
2-(4-phenylphenoxy)-N-(1-pyridin-2-ylethyl)propanamide
CID 46408411
sodium;hydride;2-phenoxypropanoic acid
CID 174562261
potassium;hydride;2-phenoxypropanoic acid
CID 174805355
4-(1-pyridin-2-ylethoxy)benzoyl chloride
CID 86648380
(2R)-2-(4-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535777

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid?
The IUPAC name of 2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid (CID 69377753) is 2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid.
What is the SMILES notation for 2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid?
The canonical SMILES for 2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid is CC(C)C(C)(c1ccc(I)cc1)c1ccc(OC(C(=O)O)c2ccccn2)cc1.
What is the InChIKey of 2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid?
The InChIKey is XBOGHYDDIZOJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24INO3/c1-16(2)24(3,17-7-11-19(25)12-8-17)18-9-13-20(14-10-18)29-22(23(27)28)21-6-4-5-15-26-21/h4-16,22H,1-3H3,(H,27,28).
What are the key properties of 2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid?
2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid has a molecular weight of 501.36 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-iodophenyl)-3-methylbutan-2-yl]phenoxy]-2-pyridin-2-ylacetic acid is sourced from PubChem (CID 69377753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).