(Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid

C12H13IO4 — CID 174434183

IUPAC(Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid
SMILESCOC/C=C(\Oc1cc(I)ccc1C)C(=O)O
InChIInChI=1S/C12H13IO4/c1-8-3-4-9(13)7-11(8)17-10(12(14)15)5-6-16-2/h3-5,7H,6H2,1-2H3,(H,14,15)/b10-5-
InChIKeyDGRYCTYJKJYXKG-YHYXMXQVSA-N
MW348.14 g/mol
LogP2.59
Rot. Bonds5

About (Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid

(Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid (PubChem CID 174434183) has the molecular formula C12H13IO4 and a molecular weight of 348.14 g/mol. Its IUPAC name is (Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid
PubChem CID174434183
Molecular FormulaC12H13IO4
Molecular Weight348.14 g/mol
Exact Mass347.99
IUPAC Name(Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid
SMILESCOC/C=C(\Oc1cc(I)ccc1C)C(=O)O
InChIInChI=1S/C12H13IO4/c1-8-3-4-9(13)7-11(8)17-10(12(14)15)5-6-16-2/h3-5,7H,6H2,1-2H3,(H,14,15)/b10-5-
InChIKeyDGRYCTYJKJYXKG-YHYXMXQVSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid
CID 174422255
4-iodo-2-(3-methoxypropoxy)-1-methylbenzene
CID 143499905
3-(5-iodo-2-methylphenoxy)propylsilane
CID 162065342
2-(4-iodo-2-methylphenoxy)propanoic acid
CID 152974342
(4-iodo-2-methoxyphenyl) propanoate
CID 129282160
2-(5-iodo-2-methylphenoxy)acetonitrile
CID 130741781
(5-iodo-2-methoxyphenyl)-(3-methoxy-4-methylphenyl)methanone
CID 43339717
(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
methyl (Z)-4-hydroxy-2-(2-methyl-5-thiophen-2-ylphenoxy)but-2-enoate
CID 161416858
methyl (Z)-2-[5-[2-[dimethyl(propyl)silyl]ethynyl]-2-methylphenoxy]-4-hydroxybut-2-enoate
CID 159057490
1-chloro-3-(4-iodo-2-methoxyphenyl)propan-2-one
CID 170836844
(Z)-3-methoxy-2-[2-methyl-5-(3-propan-2-ylpyrazol-1-yl)phenoxy]prop-2-enoic acid
CID 166722222

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid?
The IUPAC name of (Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid (CID 174434183) is (Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid.
What is the SMILES notation for (Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid?
The canonical SMILES for (Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid is COC/C=C(\Oc1cc(I)ccc1C)C(=O)O.
What is the InChIKey of (Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid?
The InChIKey is DGRYCTYJKJYXKG-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H13IO4/c1-8-3-4-9(13)7-11(8)17-10(12(14)15)5-6-16-2/h3-5,7H,6H2,1-2H3,(H,14,15)/b10-5-.
What are the key properties of (Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid?
(Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid has a molecular weight of 348.14 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid is sourced from PubChem (CID 174434183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).