[(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate

C14H18FIO4 — CID 176845302

IUPAC[(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate
SMILESCC(C)C(=O)OI(OC(=O)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C14H18FIO4/c1-9(2)13(17)19-16(20-14(18)10(3)4)12-7-5-11(15)6-8-12/h5-10H,1-4H3
InChIKeyKHTNUCIWLSAFQZ-UHFFFAOYSA-N
MW396.20 g/mol
LogP3.73
Rot. Bonds5

About [(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate

[(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate (PubChem CID 176845302) has the molecular formula C14H18FIO4 and a molecular weight of 396.20 g/mol. Its IUPAC name is [(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate
PubChem CID176845302
Molecular FormulaC14H18FIO4
Molecular Weight396.20 g/mol
Exact Mass396.02
IUPAC Name[(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate
SMILESCC(C)C(=O)OI(OC(=O)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C14H18FIO4/c1-9(2)13(17)19-16(20-14(18)10(3)4)12-7-5-11(15)6-8-12/h5-10H,1-4H3
InChIKeyKHTNUCIWLSAFQZ-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate?
The IUPAC name of [(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate (CID 176845302) is [(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate.
What is the SMILES notation for [(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate?
The canonical SMILES for [(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate is CC(C)C(=O)OI(OC(=O)C(C)C)c1ccc(F)cc1.
What is the InChIKey of [(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate?
The InChIKey is KHTNUCIWLSAFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FIO4/c1-9(2)13(17)19-16(20-14(18)10(3)4)12-7-5-11(15)6-8-12/h5-10H,1-4H3.
What are the key properties of [(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate?
[(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate has a molecular weight of 396.20 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate is sourced from PubChem (CID 176845302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).