3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate

C11H8I2O2 — CID 54009944

IUPAC3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate
SMILESO=C(Cc1ccc(I)cc1)OCC#CI
InChIInChI=1S/C11H8I2O2/c12-6-1-7-15-11(14)8-9-2-4-10(13)5-3-9/h2-5H,7-8H2
InChIKeyKRPLZEZVTVHSIF-UHFFFAOYSA-N
MW425.99 g/mol
LogP2.77
Rot. Bonds3

About 3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate

3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate (PubChem CID 54009944) has the molecular formula C11H8I2O2 and a molecular weight of 425.99 g/mol. Its IUPAC name is 3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate.

Molecular Properties

Compound Name3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate
PubChem CID54009944
Molecular FormulaC11H8I2O2
Molecular Weight425.99 g/mol
Exact Mass425.86
IUPAC Name3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate
SMILESO=C(Cc1ccc(I)cc1)OCC#CI
InChIInChI=1S/C11H8I2O2/c12-6-1-7-15-11(14)8-9-2-4-10(13)5-3-9/h2-5H,7-8H2
InChIKeyKRPLZEZVTVHSIF-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.99
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-(4-iodophenyl)acetate
CID 175438229
6-[2-(4-iodophenyl)acetyl]oxyhexyl 2-(4-iodophenyl)acetate
CID 132581734
3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate
CID 54557816
2-(4-iodophenyl)acetyl chloride
CID 13340573
prop-2-ynyl 2-(4-tert-butylphenyl)acetate
CID 71327616
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
3-(4-iodophenyl)-2-oxopropanal
CID 19048059
3-(4-iodophenyl)-1,1-dimethoxypropan-2-one
CID 79492104
cyanomethyl 2-(4-acetamidophenyl)acetate
CID 8608142
[1-amino-2-(4-iodophenyl)ethylidene]azanium
CID 6347130
prop-2-enyl 2-(4-hydroxyphenyl)acetate
CID 11275537
prop-2-enyl 2-(4-aminophenyl)acetate
CID 91683020

Frequently Asked Questions

What is the IUPAC name of 3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate?
The IUPAC name of 3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate (CID 54009944) is 3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate.
What is the SMILES notation for 3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate?
The canonical SMILES for 3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate is O=C(Cc1ccc(I)cc1)OCC#CI.
What is the InChIKey of 3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate?
The InChIKey is KRPLZEZVTVHSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8I2O2/c12-6-1-7-15-11(14)8-9-2-4-10(13)5-3-9/h2-5H,7-8H2.
What are the key properties of 3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate?
3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate has a molecular weight of 425.99 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodoprop-2-ynyl 2-(4-iodophenyl)acetate is sourced from PubChem (CID 54009944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).