[benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate

C20H14FIO4 — CID 176845295

IUPAC[benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate
SMILESO=C(OI(OC(=O)c1ccccc1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C20H14FIO4/c21-17-11-13-18(14-12-17)22(25-19(23)15-7-3-1-4-8-15)26-20(24)16-9-5-2-6-10-16/h1-14H
InChIKeyRCUDPEDWEQVSHC-UHFFFAOYSA-N
MW464.23 g/mol
LogP5.05
Rot. Bonds5

About [benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate

[benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate (PubChem CID 176845295) has the molecular formula C20H14FIO4 and a molecular weight of 464.23 g/mol. Its IUPAC name is [benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate.

Molecular Properties

Compound Name[benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate
PubChem CID176845295
Molecular FormulaC20H14FIO4
Molecular Weight464.23 g/mol
Exact Mass463.99
IUPAC Name[benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate
SMILESO=C(OI(OC(=O)c1ccccc1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C20H14FIO4/c21-17-11-13-18(14-12-17)22(25-19(23)15-7-3-1-4-8-15)26-20(24)16-9-5-2-6-10-16/h1-14H
InChIKeyRCUDPEDWEQVSHC-UHFFFAOYSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.23
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate
CID 135084757
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
(4-fluorophenyl)-phenylmethanone
CID 161464622
magnesium;benzenecarboperoxoic acid;hydride;hexahydrate
CID 174404626
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991
benzenecarboperoxoic acid;propane
CID 87106834
diphenylstibanyl 4-fluorobenzoate
CID 23234472
fluoro 4-fluorobenzoate
CID 145480473
(2-hydroxyphenyl) 4-fluorobenzoate
CID 91711747
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010

Frequently Asked Questions

What is the IUPAC name of [benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate?
The IUPAC name of [benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate (CID 176845295) is [benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate.
What is the SMILES notation for [benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate?
The canonical SMILES for [benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate is O=C(OI(OC(=O)c1ccccc1)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate?
The InChIKey is RCUDPEDWEQVSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FIO4/c21-17-11-13-18(14-12-17)22(25-19(23)15-7-3-1-4-8-15)26-20(24)16-9-5-2-6-10-16/h1-14H.
What are the key properties of [benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate?
[benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate has a molecular weight of 464.23 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate is sourced from PubChem (CID 176845295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).