3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate

C11H6Cl3IO2 — CID 54557816

IUPAC3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate
SMILESO=C(Cc1c(Cl)ccc(Cl)c1Cl)OCC#CI
InChIInChI=1S/C11H6Cl3IO2/c12-8-2-3-9(13)11(14)7(8)6-10(16)17-5-1-4-15/h2-3H,5-6H2
InChIKeyZOJVIFHGQJHVDK-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.13
Rot. Bonds3

About 3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate

3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate (PubChem CID 54557816) has the molecular formula C11H6Cl3IO2 and a molecular weight of 403.43 g/mol. Its IUPAC name is 3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate.

Molecular Properties

Compound Name3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate
PubChem CID54557816
Molecular FormulaC11H6Cl3IO2
Molecular Weight403.43 g/mol
Exact Mass401.85
IUPAC Name3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate
SMILESO=C(Cc1c(Cl)ccc(Cl)c1Cl)OCC#CI
InChIInChI=1S/C11H6Cl3IO2/c12-8-2-3-9(13)11(14)7(8)6-10(16)17-5-1-4-15/h2-3H,5-6H2
InChIKeyZOJVIFHGQJHVDK-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate?
The IUPAC name of 3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate (CID 54557816) is 3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate.
What is the SMILES notation for 3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate?
The canonical SMILES for 3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate is O=C(Cc1c(Cl)ccc(Cl)c1Cl)OCC#CI.
What is the InChIKey of 3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate?
The InChIKey is ZOJVIFHGQJHVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3IO2/c12-8-2-3-9(13)11(14)7(8)6-10(16)17-5-1-4-15/h2-3H,5-6H2.
What are the key properties of 3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate?
3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate has a molecular weight of 403.43 g/mol, XLogP of 4.13, 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-(2,3,6-trichlorophenyl)acetate is sourced from PubChem (CID 54557816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).