2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate

C17H12F2IO5- — CID 162452074

IUPAC2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate
SMILESCOc1ccc(C(=O)OC(c2ccccc2)C(F)(F)C(=O)[O-])cc1I
InChIInChI=1S/C17H13F2IO5/c1-24-13-8-7-11(9-12(13)20)15(21)25-14(17(18,19)16(22)23)10-5-3-2-4-6-10/h2-9,14H,1H3,(H,22,23)/p-1
InChIKeyVFFKZFMGPTXICW-UHFFFAOYSA-M
MW461.18 g/mol
LogP2.58
Rot. Bonds6

About 2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate

2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate (PubChem CID 162452074) has the molecular formula C17H12F2IO5- and a molecular weight of 461.18 g/mol. Its IUPAC name is 2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate
PubChem CID162452074
Molecular FormulaC17H12F2IO5-
Molecular Weight461.18 g/mol
Exact Mass460.97
IUPAC Name2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate
SMILESCOc1ccc(C(=O)OC(c2ccccc2)C(F)(F)C(=O)[O-])cc1I
InChIInChI=1S/C17H13F2IO5/c1-24-13-8-7-11(9-12(13)20)15(21)25-14(17(18,19)16(22)23)10-5-3-2-4-6-10/h2-9,14H,1H3,(H,22,23)/p-1
InChIKeyVFFKZFMGPTXICW-UHFFFAOYSA-M
XLogP2.58
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.18
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate
CID 162452274
3-benzoyloxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 156523145
2,2-difluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxy-3-phenylpropanoate
CID 156684900
3-(4-tert-butylbenzoyl)oxy-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 156523144
2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoic acid
CID 156523244
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-fluoro-4-methoxybenzoate
CID 7523142
3-[4-[2-(4-ethenylphenoxy)acetyl]oxy-3-iodobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 176831552
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 3-fluoro-4-methoxybenzoate
CID 7736918
(1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate
CID 23010939
(4-bromophenyl) 3-iodo-4-methoxybenzoate
CID 23010921
propan-2-yl 4-methoxy-3-phenylmethoxybenzoate
CID 82186215

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate?
The IUPAC name of 2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate (CID 162452074) is 2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate.
What is the SMILES notation for 2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate?
The canonical SMILES for 2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate is COc1ccc(C(=O)OC(c2ccccc2)C(F)(F)C(=O)[O-])cc1I.
What is the InChIKey of 2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate?
The InChIKey is VFFKZFMGPTXICW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13F2IO5/c1-24-13-8-7-11(9-12(13)20)15(21)25-14(17(18,19)16(22)23)10-5-3-2-4-6-10/h2-9,14H,1H3,(H,22,23)/p-1.
What are the key properties of 2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate?
2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate has a molecular weight of 461.18 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxy-3-phenylpropanoate is sourced from PubChem (CID 162452074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).