2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate

C22H15F8I2O5- — CID 162452226

IUPAC2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate
SMILESCC(C)C(OC(=O)c1ccc(C(c2ccc(O)c(I)c2)(C(F)(F)F)C(F)(F)F)cc1I)C(F)(F)C(=O)[O-]
InChIInChI=1S/C22H16F8I2O5/c1-9(2)16(20(23,24)18(35)36)37-17(34)12-5-3-10(7-13(12)31)19(21(25,26)27,22(28,29)30)11-4-6-15(33)14(32)8-11/h3-9,16,33H,1-2H3,(H,35,36)/p-1
InChIKeyHHXGIPROHGPRQA-UHFFFAOYSA-M
MW765.15 g/mol
LogP5.58
Rot. Bonds7

About 2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate

2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate (PubChem CID 162452226) has the molecular formula C22H15F8I2O5- and a molecular weight of 765.15 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate
PubChem CID162452226
Molecular FormulaC22H15F8I2O5-
Molecular Weight765.15 g/mol
Exact Mass764.89
IUPAC Name2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate
SMILESCC(C)C(OC(=O)c1ccc(C(c2ccc(O)c(I)c2)(C(F)(F)F)C(F)(F)F)cc1I)C(F)(F)C(=O)[O-]
InChIInChI=1S/C22H16F8I2O5/c1-9(2)16(20(23,24)18(35)36)37-17(34)12-5-3-10(7-13(12)31)19(21(25,26)27,22(28,29)30)11-4-6-15(33)14(32)8-11/h3-9,16,33H,1-2H3,(H,35,36)/p-1
InChIKeyHHXGIPROHGPRQA-UHFFFAOYSA-M
XLogP5.58
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.15
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate?
The IUPAC name of 2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate (CID 162452226) is 2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate.
What is the SMILES notation for 2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate?
The canonical SMILES for 2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate is CC(C)C(OC(=O)c1ccc(C(c2ccc(O)c(I)c2)(C(F)(F)F)C(F)(F)F)cc1I)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate?
The InChIKey is HHXGIPROHGPRQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16F8I2O5/c1-9(2)16(20(23,24)18(35)36)37-17(34)12-5-3-10(7-13(12)31)19(21(25,26)27,22(28,29)30)11-4-6-15(33)14(32)8-11/h3-9,16,33H,1-2H3,(H,35,36)/p-1.
What are the key properties of 2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate?
2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate has a molecular weight of 765.15 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate is sourced from PubChem (CID 162452226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).