2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate

C17H14ClFINO3 — CID 166783081

IUPAC2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)COc1c(I)cc(Cl)nc1-c1ccc(F)cc1
InChIInChI=1S/C17H14ClFINO3/c1-10(8-23-11(2)22)9-24-17-14(20)7-15(18)21-16(17)12-3-5-13(19)6-4-12/h3-7H,1,8-9H2,2H3
InChIKeyOAHUQVKWHFZNIK-UHFFFAOYSA-N
MW461.66 g/mol
LogP4.64
Rot. Bonds6

About 2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate

2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate (PubChem CID 166783081) has the molecular formula C17H14ClFINO3 and a molecular weight of 461.66 g/mol. Its IUPAC name is 2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate.

Molecular Properties

Compound Name2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate
PubChem CID166783081
Molecular FormulaC17H14ClFINO3
Molecular Weight461.66 g/mol
Exact Mass460.97
IUPAC Name2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)COc1c(I)cc(Cl)nc1-c1ccc(F)cc1
InChIInChI=1S/C17H14ClFINO3/c1-10(8-23-11(2)22)9-24-17-14(20)7-15(18)21-16(17)12-3-5-13(19)6-4-12/h3-7H,1,8-9H2,2H3
InChIKeyOAHUQVKWHFZNIK-UHFFFAOYSA-N
XLogP4.64
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.66
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate?
The IUPAC name of 2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate (CID 166783081) is 2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate.
What is the SMILES notation for 2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate?
The canonical SMILES for 2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate is C=C(COC(C)=O)COc1c(I)cc(Cl)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate?
The InChIKey is OAHUQVKWHFZNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFINO3/c1-10(8-23-11(2)22)9-24-17-14(20)7-15(18)21-16(17)12-3-5-13(19)6-4-12/h3-7H,1,8-9H2,2H3.
What are the key properties of 2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate?
2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate has a molecular weight of 461.66 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-2-(4-fluorophenyl)-4-iodo-3-pyridinyl]oxymethyl]prop-2-enyl acetate is sourced from PubChem (CID 166783081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).