2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid

C22H18FIO4 — CID 143190656

IUPAC2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid
SMILESCc1cc(OCCI)ccc1-c1ccc(C(=O)O)c(Oc2ccc(F)cc2)c1
InChIInChI=1S/C22H18FIO4/c1-14-12-18(27-11-10-24)7-9-19(14)15-2-8-20(22(25)26)21(13-15)28-17-5-3-16(23)4-6-17/h2-9,12-13H,10-11H2,1H3,(H,25,26)
InChIKeyYBSDQDDLLIAFDO-UHFFFAOYSA-N
MW492.28 g/mol
LogP6.11
Rot. Bonds7

About 2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid

2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid (PubChem CID 143190656) has the molecular formula C22H18FIO4 and a molecular weight of 492.28 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid
PubChem CID143190656
Molecular FormulaC22H18FIO4
Molecular Weight492.28 g/mol
Exact Mass492.02
IUPAC Name2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid
SMILESCc1cc(OCCI)ccc1-c1ccc(C(=O)O)c(Oc2ccc(F)cc2)c1
InChIInChI=1S/C22H18FIO4/c1-14-12-18(27-11-10-24)7-9-19(14)15-2-8-20(22(25)26)21(13-15)28-17-5-3-16(23)4-6-17/h2-9,12-13H,10-11H2,1H3,(H,25,26)
InChIKeyYBSDQDDLLIAFDO-UHFFFAOYSA-N
XLogP6.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.28
LogP ≤ 56.11
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid?
The IUPAC name of 2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid (CID 143190656) is 2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid.
What is the SMILES notation for 2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid?
The canonical SMILES for 2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid is Cc1cc(OCCI)ccc1-c1ccc(C(=O)O)c(Oc2ccc(F)cc2)c1.
What is the InChIKey of 2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid?
The InChIKey is YBSDQDDLLIAFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FIO4/c1-14-12-18(27-11-10-24)7-9-19(14)15-2-8-20(22(25)26)21(13-15)28-17-5-3-16(23)4-6-17/h2-9,12-13H,10-11H2,1H3,(H,25,26).
What are the key properties of 2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid?
2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid has a molecular weight of 492.28 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-4-[4-(2-iodoethoxy)-2-methylphenyl]benzoic acid is sourced from PubChem (CID 143190656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).