2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid

C20H18INO3 — CID 11561408

IUPAC2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid
SMILESCCC(Oc1ccccc1-n1cccc1)(C(=O)O)c1ccc(I)cc1
InChIInChI=1S/C20H18INO3/c1-2-20(19(23)24,15-9-11-16(21)12-10-15)25-18-8-4-3-7-17(18)22-13-5-6-14-22/h3-14H,2H2,1H3,(H,23,24)
InChIKeyOGLPJPZLAPMPKC-UHFFFAOYSA-N
MW447.27 g/mol
LogP4.85
Rot. Bonds6

About 2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid

2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid (PubChem CID 11561408) has the molecular formula C20H18INO3 and a molecular weight of 447.27 g/mol. Its IUPAC name is 2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid.

Molecular Properties

Compound Name2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid
PubChem CID11561408
Molecular FormulaC20H18INO3
Molecular Weight447.27 g/mol
Exact Mass447.03
IUPAC Name2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid
SMILESCCC(Oc1ccccc1-n1cccc1)(C(=O)O)c1ccc(I)cc1
InChIInChI=1S/C20H18INO3/c1-2-20(19(23)24,15-9-11-16(21)12-10-15)25-18-8-4-3-7-17(18)22-13-5-6-14-22/h3-14H,2H2,1H3,(H,23,24)
InChIKeyOGLPJPZLAPMPKC-UHFFFAOYSA-N
XLogP4.85
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 54.85
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

2-phenoxy-2-phenylbutanoic acid
CID 20567350
2-phenoxy-2-phenylbutanoic acid;dihydrate
CID 20567349
2-(4-bromophenyl)-2-methoxybutanoic acid
CID 83845054
2-anilino-2-(4-iodophenyl)-3-oxobutanoic acid
CID 174648599
ethyl 2-pyrrol-1-ylbenzoate
CID 12673310
2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid
CID 65479075
2-ethoxy-N-(4-iodophenyl)-2,2-diphenylacetamide
CID 2501574
acetic acid;1-tert-butyl-4-iodobenzene
CID 172850232
ethyl 2-ethoxy-2-phenylbutanoate
CID 141059319
N-(2-pyrrol-1-ylphenyl)propanamide
CID 4048340
2-phenylethyl 2-[1-oxo-2-phenyl-1-(propan-2-ylamino)butan-2-yl]oxybenzoate
CID 90735268
2-(2-ethoxyphenoxy)-2-methylbutanoic acid
CID 114990551

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid?
The IUPAC name of 2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid (CID 11561408) is 2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid.
What is the SMILES notation for 2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid?
The canonical SMILES for 2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid is CCC(Oc1ccccc1-n1cccc1)(C(=O)O)c1ccc(I)cc1.
What is the InChIKey of 2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid?
The InChIKey is OGLPJPZLAPMPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18INO3/c1-2-20(19(23)24,15-9-11-16(21)12-10-15)25-18-8-4-3-7-17(18)22-13-5-6-14-22/h3-14H,2H2,1H3,(H,23,24).
What are the key properties of 2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid?
2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid has a molecular weight of 447.27 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-2-(2-pyrrol-1-ylphenoxy)butanoic acid is sourced from PubChem (CID 11561408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).