4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid

C22H19IO4 — CID 147938385

IUPAC4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)c(Oc3ccccc3)c2)ccc1OCCI
InChIInChI=1S/C22H19IO4/c1-15-13-16(8-10-20(15)26-12-11-23)17-7-9-19(22(24)25)21(14-17)27-18-5-3-2-4-6-18/h2-10,13-14H,11-12H2,1H3,(H,24,25)
InChIKeyILGDRHYEJFCLKV-UHFFFAOYSA-N
MW474.29 g/mol
LogP5.97
Rot. Bonds7

About 4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid

4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid (PubChem CID 147938385) has the molecular formula C22H19IO4 and a molecular weight of 474.29 g/mol. Its IUPAC name is 4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid.

Molecular Properties

Compound Name4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid
PubChem CID147938385
Molecular FormulaC22H19IO4
Molecular Weight474.29 g/mol
Exact Mass474.03
IUPAC Name4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)c(Oc3ccccc3)c2)ccc1OCCI
InChIInChI=1S/C22H19IO4/c1-15-13-16(8-10-20(15)26-12-11-23)17-7-9-19(22(24)25)21(14-17)27-18-5-3-2-4-6-18/h2-10,13-14H,11-12H2,1H3,(H,24,25)
InChIKeyILGDRHYEJFCLKV-UHFFFAOYSA-N
XLogP5.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.29
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-4-phenylbenzoic acid
CID 139966972
4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethoxy]-3-methylphenyl]-2-phenoxybenzoic acid
CID 10346356
2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid
CID 143190656
2-ethoxy-4-(3-methyl-4-propoxyphenyl)benzoic acid
CID 71083072
4-(3,5-dimethyl-4-propoxyphenyl)-2-(4-methylphenoxy)benzoic acid;ethane
CID 142932454
4-[4-(2-iodoethoxy)-3-methylphenyl]-3-propoxybenzoic acid
CID 146688577
2-[2-(4-chloro-2-methylphenoxy)ethoxy]benzoic acid
CID 43532238
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
1-[2-phenoxy-4-(3-phosphanyl-4-propoxyphenyl)phenyl]ethenol
CID 143190592
3,4-diphenoxybenzoic acid
CID 70590459
2-(2-methylpropoxy)-4-phenylbenzoic acid
CID 162369990
2-(3-ethoxyphenoxy)-4-methylbenzoic acid
CID 62702429

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid?
The IUPAC name of 4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid (CID 147938385) is 4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid.
What is the SMILES notation for 4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid?
The canonical SMILES for 4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid is Cc1cc(-c2ccc(C(=O)O)c(Oc3ccccc3)c2)ccc1OCCI.
What is the InChIKey of 4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid?
The InChIKey is ILGDRHYEJFCLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IO4/c1-15-13-16(8-10-20(15)26-12-11-23)17-7-9-19(22(24)25)21(14-17)27-18-5-3-2-4-6-18/h2-10,13-14H,11-12H2,1H3,(H,24,25).
What are the key properties of 4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid?
4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid has a molecular weight of 474.29 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-iodoethoxy)-3-methylphenyl]-2-phenoxybenzoic acid is sourced from PubChem (CID 147938385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).