4-(4-iodo-2-methylphenoxy)benzoic acid

C14H11IO3 — CID 165024392

IUPAC4-(4-iodo-2-methylphenoxy)benzoic acid
SMILESCc1cc(I)ccc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H11IO3/c1-9-8-11(15)4-7-13(9)18-12-5-2-10(3-6-12)14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyIYIWCJWPJHUUCV-UHFFFAOYSA-N
MW354.14 g/mol
LogP4.09
Rot. Bonds3

About 4-(4-iodo-2-methylphenoxy)benzoic acid

4-(4-iodo-2-methylphenoxy)benzoic acid (PubChem CID 165024392) has the molecular formula C14H11IO3 and a molecular weight of 354.14 g/mol. Its IUPAC name is 4-(4-iodo-2-methylphenoxy)benzoic acid.

Molecular Properties

Compound Name4-(4-iodo-2-methylphenoxy)benzoic acid
PubChem CID165024392
Molecular FormulaC14H11IO3
Molecular Weight354.14 g/mol
Exact Mass353.98
IUPAC Name4-(4-iodo-2-methylphenoxy)benzoic acid
SMILESCc1cc(I)ccc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H11IO3/c1-9-8-11(15)4-7-13(9)18-12-5-2-10(3-6-12)14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyIYIWCJWPJHUUCV-UHFFFAOYSA-N
XLogP4.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 54.09
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

4-[4-[2-[4-(4-carboxyphenoxy)-3-methylphenyl]butan-2-yl]-2-methylphenoxy]benzoic acid
CID 23140752
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
1,1-difluoro-2-[4-(4-iodo-2-methylphenoxy)phenoxy]-2-oxoethanesulfonic acid
CID 167060607
4-(2,5-dimethylphenoxy)benzoic acid
CID 22684928
4-(2,3-dimethylphenoxy)benzoic acid
CID 20987074
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate
CID 161428030
3,4-diphenoxybenzoic acid
CID 70590459
4-[2-tert-butyl-4-[3-tert-butyl-4-(4-carboxyphenoxy)phenyl]phenoxy]benzoic acid
CID 67941628
2-(4-fluorophenoxy)-5-iodobenzoic acid
CID 70332778
[6-(3-methyl-4-phenoxybenzoyl)naphthalen-2-yl]-(3-methyl-4-phenoxyphenyl)methanone
CID 23054764

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodo-2-methylphenoxy)benzoic acid?
The IUPAC name of 4-(4-iodo-2-methylphenoxy)benzoic acid (CID 165024392) is 4-(4-iodo-2-methylphenoxy)benzoic acid.
What is the SMILES notation for 4-(4-iodo-2-methylphenoxy)benzoic acid?
The canonical SMILES for 4-(4-iodo-2-methylphenoxy)benzoic acid is Cc1cc(I)ccc1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-iodo-2-methylphenoxy)benzoic acid?
The InChIKey is IYIWCJWPJHUUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IO3/c1-9-8-11(15)4-7-13(9)18-12-5-2-10(3-6-12)14(16)17/h2-8H,1H3,(H,16,17).
What are the key properties of 4-(4-iodo-2-methylphenoxy)benzoic acid?
4-(4-iodo-2-methylphenoxy)benzoic acid has a molecular weight of 354.14 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodo-2-methylphenoxy)benzoic acid is sourced from PubChem (CID 165024392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).