(2-hydroxy-2-iodoethyl) 2-benzoylbenzoate

C16H13IO4 — CID 152866313

IUPAC(2-hydroxy-2-iodoethyl) 2-benzoylbenzoate
SMILESO=C(OCC(O)I)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C16H13IO4/c17-14(18)10-21-16(20)13-9-5-4-8-12(13)15(19)11-6-2-1-3-7-11/h1-9,14,18H,10H2
InChIKeyTYNLOAROVZRVAI-UHFFFAOYSA-N
MW396.18 g/mol
LogP2.83
Rot. Bonds5

About (2-hydroxy-2-iodoethyl) 2-benzoylbenzoate

(2-hydroxy-2-iodoethyl) 2-benzoylbenzoate (PubChem CID 152866313) has the molecular formula C16H13IO4 and a molecular weight of 396.18 g/mol. Its IUPAC name is (2-hydroxy-2-iodoethyl) 2-benzoylbenzoate.

Molecular Properties

Compound Name(2-hydroxy-2-iodoethyl) 2-benzoylbenzoate
PubChem CID152866313
Molecular FormulaC16H13IO4
Molecular Weight396.18 g/mol
Exact Mass395.99
IUPAC Name(2-hydroxy-2-iodoethyl) 2-benzoylbenzoate
SMILESO=C(OCC(O)I)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C16H13IO4/c17-14(18)10-21-16(20)13-9-5-4-8-12(13)15(19)11-6-2-1-3-7-11/h1-9,14,18H,10H2
InChIKeyTYNLOAROVZRVAI-UHFFFAOYSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-benzoylbenzoate
CID 142743650
2-hydroxyhexyl 2-benzoylbenzoate
CID 155068883
2-benzoyloxyethyl 2-benzoylbenzoate
CID 2456527
[2-hydroxy-3-(2-methylprop-2-enoxy)propyl] 2-benzoylbenzoate
CID 91122512
amino 2-benzoylbenzoate
CID 19737509
sulfamoyl 2-benzoylbenzoate
CID 174297680
[2-(ethylamino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621635
phenacyl 2-(4-chlorobenzoyl)benzoate
CID 2586328
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2335613
(2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate
CID 173358152
[3-amino-5-hydroxy-3-(2-hydroxyethyl)pentyl] 2-benzoylbenzoate
CID 71271662

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-iodoethyl) 2-benzoylbenzoate?
The IUPAC name of (2-hydroxy-2-iodoethyl) 2-benzoylbenzoate (CID 152866313) is (2-hydroxy-2-iodoethyl) 2-benzoylbenzoate.
What is the SMILES notation for (2-hydroxy-2-iodoethyl) 2-benzoylbenzoate?
The canonical SMILES for (2-hydroxy-2-iodoethyl) 2-benzoylbenzoate is O=C(OCC(O)I)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of (2-hydroxy-2-iodoethyl) 2-benzoylbenzoate?
The InChIKey is TYNLOAROVZRVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IO4/c17-14(18)10-21-16(20)13-9-5-4-8-12(13)15(19)11-6-2-1-3-7-11/h1-9,14,18H,10H2.
What are the key properties of (2-hydroxy-2-iodoethyl) 2-benzoylbenzoate?
(2-hydroxy-2-iodoethyl) 2-benzoylbenzoate has a molecular weight of 396.18 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-iodoethyl) 2-benzoylbenzoate is sourced from PubChem (CID 152866313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).