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'}

Analyze 3-iodoprop-2-ynyl 2-(2,3,6-trichlorophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Chlorfenac
CID 6805
Chlorfenac-sodium
CID 23691996
2,4,5-Trichlorophenylacetic acid
CID 3014144
Ethyl 2-(2,3-dichlorophenyl)-2,2-difluoroacetate
CID 53211275
Ethyl 3,4-dichlorophenylacetate
CID 2737422
Sodium trichlorophenylacetate
CID 129689620
Ammonium 2,3,6-trichlorophenylacetate
CID 62057
Chlorfenac-ammonium
CID 57483975
CID 68559495
CID 68559495
Methyl 2,2-difluoro-2-(2,3,6-trichlorophenyl)acetate
CID 156376856
Ethyl 2-chloro-2-(2,3-dichlorophenyl)-2-fluoroacetate
CID 171559867
Methyl 2-(2,3-dichlorophenyl)-2-fluoroacetate
CID 171559872

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).