3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate

C14H8ClFINO4 — CID 54261097

IUPAC3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate
SMILESC#CCOc1cc(NC(=O)C(=O)OCC#CI)c(F)cc1Cl
InChIInChI=1S/C14H8ClFINO4/c1-2-5-21-12-8-11(10(16)7-9(12)15)18-13(19)14(20)22-6-3-4-17/h1,7-8H,5-6H2,(H,18,19)
InChIKeyRDOHCSYCPGEWEY-UHFFFAOYSA-N
MW435.58 g/mol
LogP2.37
Rot. Bonds4

About 3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate

3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate (PubChem CID 54261097) has the molecular formula C14H8ClFINO4 and a molecular weight of 435.58 g/mol. Its IUPAC name is 3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate.

Molecular Properties

Compound Name3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate
PubChem CID54261097
Molecular FormulaC14H8ClFINO4
Molecular Weight435.58 g/mol
Exact Mass434.92
IUPAC Name3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate
SMILESC#CCOc1cc(NC(=O)C(=O)OCC#CI)c(F)cc1Cl
InChIInChI=1S/C14H8ClFINO4/c1-2-5-21-12-8-11(10(16)7-9(12)15)18-13(19)14(20)22-6-3-4-17/h1,7-8H,5-6H2,(H,18,19)
InChIKeyRDOHCSYCPGEWEY-UHFFFAOYSA-N
XLogP2.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate?
The IUPAC name of 3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate (CID 54261097) is 3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate.
What is the SMILES notation for 3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate?
The canonical SMILES for 3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate is C#CCOc1cc(NC(=O)C(=O)OCC#CI)c(F)cc1Cl.
What is the InChIKey of 3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate?
The InChIKey is RDOHCSYCPGEWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFINO4/c1-2-5-21-12-8-11(10(16)7-9(12)15)18-13(19)14(20)22-6-3-4-17/h1,7-8H,5-6H2,(H,18,19).
What are the key properties of 3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate?
3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate has a molecular weight of 435.58 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate is sourced from PubChem (CID 54261097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).