benzoyl iodide;3-phenylpropanoic acid

C16H15IO3 — CID 143765725

IUPACbenzoyl iodide;3-phenylpropanoic acid
SMILESO=C(I)c1ccccc1.O=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2.C7H5IO/c10-9(11)7-6-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6/h1-5H,6-7H2,(H,10,11);1-5H
InChIKeyXTACHIBKAFSGAM-UHFFFAOYSA-N
MW382.20 g/mol
LogP3.97
Rot. Bonds4

About benzoyl iodide;3-phenylpropanoic acid

benzoyl iodide;3-phenylpropanoic acid (PubChem CID 143765725) has the molecular formula C16H15IO3 and a molecular weight of 382.20 g/mol. Its IUPAC name is benzoyl iodide;3-phenylpropanoic acid.

Molecular Properties

Compound Namebenzoyl iodide;3-phenylpropanoic acid
PubChem CID143765725
Molecular FormulaC16H15IO3
Molecular Weight382.20 g/mol
Exact Mass382.01
IUPAC Namebenzoyl iodide;3-phenylpropanoic acid
SMILESO=C(I)c1ccccc1.O=C(O)CCc1ccccc1
InChIInChI=1S/C9H10O2.C7H5IO/c10-9(11)7-6-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6/h1-5H,6-7H2,(H,10,11);1-5H
InChIKeyXTACHIBKAFSGAM-UHFFFAOYSA-N
XLogP3.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174887955
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
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CID 167587134
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
oxane;3-phenylpropanoic acid
CID 175586375
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride
CID 159375897
15-phenylpentadecanoic acid
CID 2737151
2,3-dioxo-5-phenylpentanoic acid
CID 54131380
1,6-diphenylhexane-1,4-dione
CID 70896086
3-(4-phenyliodanuidylphenyl)propanoic acid
CID 6400115
3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid
CID 175391892

Frequently Asked Questions

What is the IUPAC name of benzoyl iodide;3-phenylpropanoic acid?
The IUPAC name of benzoyl iodide;3-phenylpropanoic acid (CID 143765725) is benzoyl iodide;3-phenylpropanoic acid.
What is the SMILES notation for benzoyl iodide;3-phenylpropanoic acid?
The canonical SMILES for benzoyl iodide;3-phenylpropanoic acid is O=C(I)c1ccccc1.O=C(O)CCc1ccccc1.
What is the InChIKey of benzoyl iodide;3-phenylpropanoic acid?
The InChIKey is XTACHIBKAFSGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C7H5IO/c10-9(11)7-6-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6/h1-5H,6-7H2,(H,10,11);1-5H.
What are the key properties of benzoyl iodide;3-phenylpropanoic acid?
benzoyl iodide;3-phenylpropanoic acid has a molecular weight of 382.20 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl iodide;3-phenylpropanoic acid is sourced from PubChem (CID 143765725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).