3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

C20H18F2I2O5 — CID 156523144

IUPAC3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)OC(c2cc(I)c(O)c(I)c2)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C20H18F2I2O5/c1-19(2,3)12-6-4-10(5-7-12)17(26)29-16(20(21,22)18(27)28)11-8-13(23)15(25)14(24)9-11/h4-9,16,25H,1-3H3,(H,27,28)
InChIKeyDCFKTOWRQVOTJJ-UHFFFAOYSA-N
MW630.16 g/mol
LogP5.52
Rot. Bonds5

About 3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid (PubChem CID 156523144) has the molecular formula C20H18F2I2O5 and a molecular weight of 630.16 g/mol. Its IUPAC name is 3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
PubChem CID156523144
Molecular FormulaC20H18F2I2O5
Molecular Weight630.16 g/mol
Exact Mass629.92
IUPAC Name3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)OC(c2cc(I)c(O)c(I)c2)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C20H18F2I2O5/c1-19(2,3)12-6-4-10(5-7-12)17(26)29-16(20(21,22)18(27)28)11-8-13(23)15(25)14(24)9-11/h4-9,16,25H,1-3H3,(H,27,28)
InChIKeyDCFKTOWRQVOTJJ-UHFFFAOYSA-N
XLogP5.52
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.16
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 156523145
2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate
CID 162452074
2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid
CID 156523244
2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid
CID 156523141
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
[(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate
CID 89434559
alumane;carboxy 4-tert-butylbenzoate
CID 174594858
[(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate
CID 101260855
N-[3-(cyanomethylamino)-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-(trifluoromethoxy)benzamide
CID 87967048
1-methoxypropan-2-yl 4-tert-butylbenzoate
CID 90150933

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
The IUPAC name of 3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid (CID 156523144) is 3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid.
What is the SMILES notation for 3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
The canonical SMILES for 3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid is CC(C)(C)c1ccc(C(=O)OC(c2cc(I)c(O)c(I)c2)C(F)(F)C(=O)O)cc1.
What is the InChIKey of 3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
The InChIKey is DCFKTOWRQVOTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2I2O5/c1-19(2,3)12-6-4-10(5-7-12)17(26)29-16(20(21,22)18(27)28)11-8-13(23)15(25)14(24)9-11/h4-9,16,25H,1-3H3,(H,27,28).
What are the key properties of 3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid?
3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid has a molecular weight of 630.16 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid is sourced from PubChem (CID 156523144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).