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

C22H22I2O6 — CID 154609372

IUPAC3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid
SMILESCC(I)C(=O)Oc1ccc(C(C)(CC(=O)O)c2ccc(OC(=O)C(C)I)cc2)cc1
InChIInChI=1S/C22H22I2O6/c1-13(23)20(27)29-17-8-4-15(5-9-17)22(3,12-19(25)26)16-6-10-18(11-7-16)30-21(28)14(2)24/h4-11,13-14H,12H2,1-3H3,(H,25,26)
InChIKeyXVEIGTNIYRIYBE-UHFFFAOYSA-N
MW636.22 g/mol
LogP4.93
Rot. Bonds8

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

3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid (PubChem CID 154609372) has the molecular formula C22H22I2O6 and a molecular weight of 636.22 g/mol. Its IUPAC name is 3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid.

Molecular Properties

Compound Name3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid
PubChem CID154609372
Molecular FormulaC22H22I2O6
Molecular Weight636.22 g/mol
Exact Mass635.95
IUPAC Name3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid
SMILESCC(I)C(=O)Oc1ccc(C(C)(CC(=O)O)c2ccc(OC(=O)C(C)I)cc2)cc1
InChIInChI=1S/C22H22I2O6/c1-13(23)20(27)29-17-8-4-15(5-9-17)22(3,12-19(25)26)16-6-10-18(11-7-16)30-21(28)14(2)24/h4-11,13-14H,12H2,1-3H3,(H,25,26)
InChIKeyXVEIGTNIYRIYBE-UHFFFAOYSA-N
XLogP4.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.22
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate
CID 155784810
4-(2-iodopropanoyloxy)benzoate
CID 154609448
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
[4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate
CID 87221824
[4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium
CID 156684285
3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate
CID 155786549
[4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate
CID 154714021
3-[4-(difluoromethoxy)phenyl]-3-hydroxybutanoic acid
CID 62395470
[4-[2-(2-hydroxypropanoyloxy)propan-2-yl]phenyl] 2-hydroxypropanoate
CID 58944209
3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
CID 82297847

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid?
The IUPAC name of 3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid (CID 154609372) is 3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid.
What is the SMILES notation for 3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid?
The canonical SMILES for 3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid is CC(I)C(=O)Oc1ccc(C(C)(CC(=O)O)c2ccc(OC(=O)C(C)I)cc2)cc1.
What is the InChIKey of 3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid?
The InChIKey is XVEIGTNIYRIYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22I2O6/c1-13(23)20(27)29-17-8-4-15(5-9-17)22(3,12-19(25)26)16-6-10-18(11-7-16)30-21(28)14(2)24/h4-11,13-14H,12H2,1-3H3,(H,25,26).
What are the key properties of 3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid?
3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid has a molecular weight of 636.22 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid is sourced from PubChem (CID 154609372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).