[(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate

C20H13Cl2IO4 — CID 135084757

IUPAC[(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate
SMILESO=C(OI(OC(=O)c1cccc(Cl)c1)c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C20H13Cl2IO4/c21-16-8-4-6-14(12-16)19(24)26-23(18-10-2-1-3-11-18)27-20(25)15-7-5-9-17(22)13-15/h1-13H
InChIKeyXJWGUCRNMMHREZ-UHFFFAOYSA-N
MW515.13 g/mol
LogP6.21
Rot. Bonds5

About [(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate

[(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate (PubChem CID 135084757) has the molecular formula C20H13Cl2IO4 and a molecular weight of 515.13 g/mol. Its IUPAC name is [(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate
PubChem CID135084757
Molecular FormulaC20H13Cl2IO4
Molecular Weight515.13 g/mol
Exact Mass513.92
IUPAC Name[(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate
SMILESO=C(OI(OC(=O)c1cccc(Cl)c1)c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C20H13Cl2IO4/c21-16-8-4-6-14(12-16)19(24)26-23(18-10-2-1-3-11-18)27-20(25)15-7-5-9-17(22)13-15/h1-13H
InChIKeyXJWGUCRNMMHREZ-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.13
LogP ≤ 56.21
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

benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
iodo 3-chlorobenzoate
CID 148549555
azane;3-chlorobenzenecarboperoxoic acid
CID 86637115
[benzoyloxy-(4-fluorophenyl)-λ3-iodanyl] benzoate
CID 176845295
benzoic acid;3-chlorobenzoic acid
CID 162034638
chloro 3-chlorobenzenecarboperoxoate
CID 87849518
(4-phenylphenyl) 3-chlorobenzoate
CID 7313882
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
(2-hydroxyphenyl) 3-chlorobenzoate
CID 4525221

Frequently Asked Questions

What is the IUPAC name of [(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate?
The IUPAC name of [(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate (CID 135084757) is [(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate.
What is the SMILES notation for [(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate?
The canonical SMILES for [(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate is O=C(OI(OC(=O)c1cccc(Cl)c1)c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of [(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate?
The InChIKey is XJWGUCRNMMHREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2IO4/c21-16-8-4-6-14(12-16)19(24)26-23(18-10-2-1-3-11-18)27-20(25)15-7-5-9-17(22)13-15/h1-13H.
What are the key properties of [(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate?
[(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate has a molecular weight of 515.13 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate is sourced from PubChem (CID 135084757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).