4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid

C24H26I2O6 — CID 155021636

IUPAC4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid
SMILESCC(C)(I)C(=O)Oc1ccc(C(CCC(=O)O)c2ccc(OC(=O)C(C)(C)I)cc2)cc1
InChIInChI=1S/C24H26I2O6/c1-23(2,25)21(29)31-17-9-5-15(6-10-17)19(13-14-20(27)28)16-7-11-18(12-8-16)32-22(30)24(3,4)26/h5-12,19H,13-14H2,1-4H3,(H,27,28)
InChIKeyHQJAFNMXSJEGLE-UHFFFAOYSA-N
MW664.27 g/mol
LogP5.92
Rot. Bonds9

About 4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid

4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid (PubChem CID 155021636) has the molecular formula C24H26I2O6 and a molecular weight of 664.27 g/mol. Its IUPAC name is 4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid.

Molecular Properties

Compound Name4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid
PubChem CID155021636
Molecular FormulaC24H26I2O6
Molecular Weight664.27 g/mol
Exact Mass663.98
IUPAC Name4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid
SMILESCC(C)(I)C(=O)Oc1ccc(C(CCC(=O)O)c2ccc(OC(=O)C(C)(C)I)cc2)cc1
InChIInChI=1S/C24H26I2O6/c1-23(2,25)21(29)31-17-9-5-15(6-10-17)19(13-14-20(27)28)16-7-11-18(12-8-16)32-22(30)24(3,4)26/h5-12,19H,13-14H2,1-4H3,(H,27,28)
InChIKeyHQJAFNMXSJEGLE-UHFFFAOYSA-N
XLogP5.92
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.27
LogP ≤ 55.92
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-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate
CID 73413074
4-hydroxy-4-(4-methoxyphenyl)butanoic acid
CID 4193826
[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate
CID 140527532
(4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium
CID 156684141
4-(2-iodo-2-methylbutanoyl)oxybenzoic acid
CID 129121479
[4-[1-(4-methoxyphenyl)but-3-enyl]phenyl] 2,2-dimethylpropanoate
CID 12965724
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
4-hydroxy-4-(4-phenoxyphenyl)butanoic acid
CID 43209399
[4-(3-hydroxy-1-phenylpropyl)phenyl] 4-methylpentanoate
CID 70213206
[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
CID 101006575

Frequently Asked Questions

What is the IUPAC name of 4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid?
The IUPAC name of 4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid (CID 155021636) is 4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid.
What is the SMILES notation for 4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid?
The canonical SMILES for 4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid is CC(C)(I)C(=O)Oc1ccc(C(CCC(=O)O)c2ccc(OC(=O)C(C)(C)I)cc2)cc1.
What is the InChIKey of 4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid?
The InChIKey is HQJAFNMXSJEGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26I2O6/c1-23(2,25)21(29)31-17-9-5-15(6-10-17)19(13-14-20(27)28)16-7-11-18(12-8-16)32-22(30)24(3,4)26/h5-12,19H,13-14H2,1-4H3,(H,27,28).
What are the key properties of 4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid?
4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid has a molecular weight of 664.27 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[4-(2-iodo-2-methylpropanoyl)oxyphenyl]butanoic acid is sourced from PubChem (CID 155021636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).