3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate

C21H19I2O6- — CID 155784810

IUPAC3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate
SMILESCC(I)C(=O)Oc1ccc(C(CC(=O)[O-])c2ccc(OC(=O)C(C)I)cc2)cc1
InChIInChI=1S/C21H20I2O6/c1-12(22)20(26)28-16-7-3-14(4-8-16)18(11-19(24)25)15-5-9-17(10-6-15)29-21(27)13(2)23/h3-10,12-13,18H,11H2,1-2H3,(H,24,25)/p-1
InChIKeyDWPHETXDUKBIIX-UHFFFAOYSA-M
MW621.19 g/mol
LogP3.42
Rot. Bonds8

About 3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate

3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate (PubChem CID 155784810) has the molecular formula C21H19I2O6- and a molecular weight of 621.19 g/mol. Its IUPAC name is 3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate.

Molecular Properties

Compound Name3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate
PubChem CID155784810
Molecular FormulaC21H19I2O6-
Molecular Weight621.19 g/mol
Exact Mass620.93
IUPAC Name3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate
SMILESCC(I)C(=O)Oc1ccc(C(CC(=O)[O-])c2ccc(OC(=O)C(C)I)cc2)cc1
InChIInChI=1S/C21H20I2O6/c1-12(22)20(26)28-16-7-3-14(4-8-16)18(11-19(24)25)15-5-9-17(10-6-15)29-21(27)13(2)23/h3-10,12-13,18H,11H2,1-2H3,(H,24,25)/p-1
InChIKeyDWPHETXDUKBIIX-UHFFFAOYSA-M
XLogP3.42
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.19
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(2-iodopropanoyloxy)benzoate
CID 154609448
(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoate
CID 2038667
[4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium
CID 156684285
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid
CID 154609372
(3S)-3-(4-methoxyphenyl)-4-methylpentanoate
CID 7083022
sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate
CID 42603098
(4-propan-2-ylphenyl) 2-methylpropanoate
CID 122674718
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
(3R)-5-amino-5-oxo-3-(4-propan-2-yloxyphenyl)pentanoate
CID 6946319
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate?
The IUPAC name of 3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate (CID 155784810) is 3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate.
What is the SMILES notation for 3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate?
The canonical SMILES for 3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate is CC(I)C(=O)Oc1ccc(C(CC(=O)[O-])c2ccc(OC(=O)C(C)I)cc2)cc1.
What is the InChIKey of 3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate?
The InChIKey is DWPHETXDUKBIIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20I2O6/c1-12(22)20(26)28-16-7-3-14(4-8-16)18(11-19(24)25)15-5-9-17(10-6-15)29-21(27)13(2)23/h3-10,12-13,18H,11H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate?
3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate has a molecular weight of 621.19 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate is sourced from PubChem (CID 155784810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).