(3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate

C11H10I2O2 — CID 170657693

IUPAC(3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(I)cc(I)c1C
InChIInChI=1S/C11H10I2O2/c1-6(2)11(14)15-10-5-8(12)4-9(13)7(10)3/h4-5H,1H2,2-3H3
InChIKeyVPUWZYBOQRMHFC-UHFFFAOYSA-N
MW428.01 g/mol
LogP3.69
Rot. Bonds2

About (3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate

(3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate (PubChem CID 170657693) has the molecular formula C11H10I2O2 and a molecular weight of 428.01 g/mol. Its IUPAC name is (3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate
PubChem CID170657693
Molecular FormulaC11H10I2O2
Molecular Weight428.01 g/mol
Exact Mass427.88
IUPAC Name(3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(I)cc(I)c1C
InChIInChI=1S/C11H10I2O2/c1-6(2)11(14)15-10-5-8(12)4-9(13)7(10)3/h4-5H,1H2,2-3H3
InChIKeyVPUWZYBOQRMHFC-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.01
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenoxy]-2,5-dimethylphenyl] 2-methylprop-2-enoate
CID 59739252
[2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate
CID 156533989
(2,4-dihydroxy-3-iodo-5-methoxyphenyl) 2-methylprop-2-enoate
CID 163887964
(3-hydroxy-2-iodophenyl) 2-methylprop-2-enoate
CID 162497593
2-methylprop-2-enamide;1,3,5-triiodobenzene
CID 174608066
(2-amino-5-methylphenyl) 2-methylprop-2-enoate
CID 174418945
[3,6-dimethyl-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 140889355
[4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 170185899
4-methyl-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 174180010
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate
CID 89308664
(2-tert-butyl-4-methylphenyl) 2-methylprop-2-enoate
CID 19934094

Frequently Asked Questions

What is the IUPAC name of (3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate?
The IUPAC name of (3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate (CID 170657693) is (3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate?
The canonical SMILES for (3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(I)cc(I)c1C.
What is the InChIKey of (3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate?
The InChIKey is VPUWZYBOQRMHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10I2O2/c1-6(2)11(14)15-10-5-8(12)4-9(13)7(10)3/h4-5H,1H2,2-3H3.
What are the key properties of (3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate?
(3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate has a molecular weight of 428.01 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 170657693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).