2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate

C17H12F2IO4- — CID 162452274

IUPAC2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate
SMILESCc1ccc(I)cc1C(=O)OC(c1ccccc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C17H13F2IO4/c1-10-7-8-12(20)9-13(10)15(21)24-14(17(18,19)16(22)23)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,22,23)/p-1
InChIKeyXTHHETUZIOAABC-UHFFFAOYSA-M
MW445.18 g/mol
LogP2.88
Rot. Bonds5

About 2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate

2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate (PubChem CID 162452274) has the molecular formula C17H12F2IO4- and a molecular weight of 445.18 g/mol. Its IUPAC name is 2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate
PubChem CID162452274
Molecular FormulaC17H12F2IO4-
Molecular Weight445.18 g/mol
Exact Mass444.98
IUPAC Name2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate
SMILESCc1ccc(I)cc1C(=O)OC(c1ccccc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C17H13F2IO4/c1-10-7-8-12(20)9-13(10)15(21)24-14(17(18,19)16(22)23)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,22,23)/p-1
InChIKeyXTHHETUZIOAABC-UHFFFAOYSA-M
XLogP2.88
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.18
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate?
The IUPAC name of 2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate (CID 162452274) is 2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate.
What is the SMILES notation for 2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate?
The canonical SMILES for 2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate is Cc1ccc(I)cc1C(=O)OC(c1ccccc1)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate?
The InChIKey is XTHHETUZIOAABC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13F2IO4/c1-10-7-8-12(20)9-13(10)15(21)24-14(17(18,19)16(22)23)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,22,23)/p-1.
What are the key properties of 2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate?
2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate has a molecular weight of 445.18 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(5-iodo-2-methylbenzoyl)oxy-3-phenylpropanoate is sourced from PubChem (CID 162452274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).