2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate

C14H16I2O2 — CID 140917265

IUPAC2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)c1cc(I)cc(I)c1
InChIInChI=1S/C14H16I2O2/c1-5-14(4,18-13(17)9(2)3)10-6-11(15)8-12(16)7-10/h6-8H,2,5H2,1,3-4H3
InChIKeyCPHNTSLEGQDISM-UHFFFAOYSA-N
MW470.09 g/mol
LogP4.64
Rot. Bonds4

About 2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate

2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate (PubChem CID 140917265) has the molecular formula C14H16I2O2 and a molecular weight of 470.09 g/mol. Its IUPAC name is 2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate
PubChem CID140917265
Molecular FormulaC14H16I2O2
Molecular Weight470.09 g/mol
Exact Mass469.92
IUPAC Name2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)c1cc(I)cc(I)c1
InChIInChI=1S/C14H16I2O2/c1-5-14(4,18-13(17)9(2)3)10-6-11(15)8-12(16)7-10/h6-8H,2,5H2,1,3-4H3
InChIKeyCPHNTSLEGQDISM-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.09
LogP ≤ 54.64
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'}

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Related Compounds

[5,5,5-trifluoro-2-(3,4,5-triiodophenyl)pentan-2-yl] 2-methylprop-2-enoate
CID 140917261
[1-(4-hydroxyphenyl)-2-phenylpropan-2-yl] 2-methylprop-2-enoate
CID 145284155
2-methylprop-2-enoic acid;trityl 2-methylprop-2-enoate
CID 157298221
2-methylprop-2-enamide;1,3,5-triiodobenzene
CID 174608066
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
2-ethoxybutan-2-yl 2-methylprop-2-enoate
CID 175455949
3-methylpent-1-yn-3-yl 2-methylprop-2-enoate
CID 54513206
2-(4-tert-butylphenyl)propan-2-yl 2-methylprop-2-enoate
CID 118193786
2-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982
(2-methyl-1,3-diphenylpropan-2-yl) 2-methylprop-2-enoate
CID 175308811
(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351
acetic acid;trityl 2-methylprop-2-enoate
CID 174941434

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate (CID 140917265) is 2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CC)c1cc(I)cc(I)c1.
What is the InChIKey of 2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate?
The InChIKey is CPHNTSLEGQDISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16I2O2/c1-5-14(4,18-13(17)9(2)3)10-6-11(15)8-12(16)7-10/h6-8H,2,5H2,1,3-4H3.
What are the key properties of 2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate?
2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate has a molecular weight of 470.09 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diiodophenyl)butan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 140917265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).