(3-acetyloxy-4-iodophenyl) benzoate

C15H11IO4 — CID 139721003

IUPAC(3-acetyloxy-4-iodophenyl) benzoate
SMILESCC(=O)Oc1cc(OC(=O)c2ccccc2)ccc1I
InChIInChI=1S/C15H11IO4/c1-10(17)19-14-9-12(7-8-13(14)16)20-15(18)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyXMRVTKPWVXOPDR-UHFFFAOYSA-N
MW382.15 g/mol
LogP3.44
Rot. Bonds3

About (3-acetyloxy-4-iodophenyl) benzoate

(3-acetyloxy-4-iodophenyl) benzoate (PubChem CID 139721003) has the molecular formula C15H11IO4 and a molecular weight of 382.15 g/mol. Its IUPAC name is (3-acetyloxy-4-iodophenyl) benzoate.

Molecular Properties

Compound Name(3-acetyloxy-4-iodophenyl) benzoate
PubChem CID139721003
Molecular FormulaC15H11IO4
Molecular Weight382.15 g/mol
Exact Mass381.97
IUPAC Name(3-acetyloxy-4-iodophenyl) benzoate
SMILESCC(=O)Oc1cc(OC(=O)c2ccccc2)ccc1I
InChIInChI=1S/C15H11IO4/c1-10(17)19-14-9-12(7-8-13(14)16)20-15(18)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyXMRVTKPWVXOPDR-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.15
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-benzoyloxy-4-chlorophenyl) benzoate
CID 102086549
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
CID 89390989
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
(3-amino-4-methoxyphenyl) benzoate
CID 59041635
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
cobalt(2+);phenyl benzoate;diacetate
CID 163661272
[4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate
CID 139729884

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4-iodophenyl) benzoate?
The IUPAC name of (3-acetyloxy-4-iodophenyl) benzoate (CID 139721003) is (3-acetyloxy-4-iodophenyl) benzoate.
What is the SMILES notation for (3-acetyloxy-4-iodophenyl) benzoate?
The canonical SMILES for (3-acetyloxy-4-iodophenyl) benzoate is CC(=O)Oc1cc(OC(=O)c2ccccc2)ccc1I.
What is the InChIKey of (3-acetyloxy-4-iodophenyl) benzoate?
The InChIKey is XMRVTKPWVXOPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IO4/c1-10(17)19-14-9-12(7-8-13(14)16)20-15(18)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of (3-acetyloxy-4-iodophenyl) benzoate?
(3-acetyloxy-4-iodophenyl) benzoate has a molecular weight of 382.15 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4-iodophenyl) benzoate is sourced from PubChem (CID 139721003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).