4-(2-iodopropanoyloxy)benzoate

C10H8IO4- — CID 154609448

IUPAC4-(2-iodopropanoyloxy)benzoate
SMILESCC(I)C(=O)Oc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C10H9IO4/c1-6(11)10(14)15-8-4-2-7(3-5-8)9(12)13/h2-6H,1H3,(H,12,13)/p-1
InChIKeyOWOJNXFLQJNXJR-UHFFFAOYSA-M
MW319.07 g/mol
LogP0.78
Rot. Bonds3

About 4-(2-iodopropanoyloxy)benzoate

4-(2-iodopropanoyloxy)benzoate (PubChem CID 154609448) has the molecular formula C10H8IO4- and a molecular weight of 319.07 g/mol. Its IUPAC name is 4-(2-iodopropanoyloxy)benzoate.

Molecular Properties

Compound Name4-(2-iodopropanoyloxy)benzoate
PubChem CID154609448
Molecular FormulaC10H8IO4-
Molecular Weight319.07 g/mol
Exact Mass318.95
IUPAC Name4-(2-iodopropanoyloxy)benzoate
SMILESCC(I)C(=O)Oc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C10H9IO4/c1-6(11)10(14)15-8-4-2-7(3-5-8)9(12)13/h2-6H,1H3,(H,12,13)/p-1
InChIKeyOWOJNXFLQJNXJR-UHFFFAOYSA-M
XLogP0.78
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.07
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate
CID 155784810
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
4-(2,2-diphenylacetyl)oxybenzoate
CID 6956217
[4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium
CID 156684285
bis(propan-2-olate);terephthalate;titanium(4+)
CID 158702932
3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid
CID 154609372
4-(1,2,2-trifluoroethenoxy)benzoate
CID 7171801
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
2,3-difluoro-4-(2-iodopropanoyloxy)benzoate
CID 154609349
dilithium;terephthalate
CID 14361651
dipotassium;terephthalate
CID 25981
4-(3-bromo-2-oxobutoxy)benzoate
CID 155784762

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodopropanoyloxy)benzoate?
The IUPAC name of 4-(2-iodopropanoyloxy)benzoate (CID 154609448) is 4-(2-iodopropanoyloxy)benzoate.
What is the SMILES notation for 4-(2-iodopropanoyloxy)benzoate?
The canonical SMILES for 4-(2-iodopropanoyloxy)benzoate is CC(I)C(=O)Oc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-(2-iodopropanoyloxy)benzoate?
The InChIKey is OWOJNXFLQJNXJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9IO4/c1-6(11)10(14)15-8-4-2-7(3-5-8)9(12)13/h2-6H,1H3,(H,12,13)/p-1.
What are the key properties of 4-(2-iodopropanoyloxy)benzoate?
4-(2-iodopropanoyloxy)benzoate has a molecular weight of 319.07 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodopropanoyloxy)benzoate is sourced from PubChem (CID 154609448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).