4-(4-iodophenoxy)-3-methylbut-2-enoic acid

C11H11IO3 — CID 77005580

IUPAC4-(4-iodophenoxy)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)COc1ccc(I)cc1
InChIInChI=1S/C11H11IO3/c1-8(6-11(13)14)7-15-10-4-2-9(12)3-5-10/h2-6H,7H2,1H3,(H,13,14)
InChIKeyHVIKTYAFUJYQPD-UHFFFAOYSA-N
MW318.11 g/mol
LogP2.70
Rot. Bonds4

About 4-(4-iodophenoxy)-3-methylbut-2-enoic acid

4-(4-iodophenoxy)-3-methylbut-2-enoic acid (PubChem CID 77005580) has the molecular formula C11H11IO3 and a molecular weight of 318.11 g/mol. Its IUPAC name is 4-(4-iodophenoxy)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-iodophenoxy)-3-methylbut-2-enoic acid
PubChem CID77005580
Molecular FormulaC11H11IO3
Molecular Weight318.11 g/mol
Exact Mass317.98
IUPAC Name4-(4-iodophenoxy)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)COc1ccc(I)cc1
InChIInChI=1S/C11H11IO3/c1-8(6-11(13)14)7-15-10-4-2-9(12)3-5-10/h2-6H,7H2,1H3,(H,13,14)
InChIKeyHVIKTYAFUJYQPD-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060
(E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid
CID 63775215
3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid
CID 77005451
(Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid
CID 113497364
3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
CID 77005452
3-methyl-4-(2,4,6-triiodophenoxy)but-2-enoic acid
CID 77005576
1-[4-(4-iodophenyl)phenoxy]propan-2-one
CID 60624034
4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid
CID 77059520
(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156
(E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid
CID 55236131
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
CID 77005623

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenoxy)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(4-iodophenoxy)-3-methylbut-2-enoic acid (CID 77005580) is 4-(4-iodophenoxy)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4-iodophenoxy)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(4-iodophenoxy)-3-methylbut-2-enoic acid is CC(=CC(=O)O)COc1ccc(I)cc1.
What is the InChIKey of 4-(4-iodophenoxy)-3-methylbut-2-enoic acid?
The InChIKey is HVIKTYAFUJYQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO3/c1-8(6-11(13)14)7-15-10-4-2-9(12)3-5-10/h2-6H,7H2,1H3,(H,13,14).
What are the key properties of 4-(4-iodophenoxy)-3-methylbut-2-enoic acid?
4-(4-iodophenoxy)-3-methylbut-2-enoic acid has a molecular weight of 318.11 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenoxy)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77005580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).