methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate

C13H15IO3 — CID 58560555

IUPACmethyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate
SMILESCOC(=O)C(CC(C)=O)Cc1ccc(I)cc1
InChIInChI=1S/C13H15IO3/c1-9(15)7-11(13(16)17-2)8-10-3-5-12(14)6-4-10/h3-6,11H,7-8H2,1-2H3
InChIKeyXNZBHZYZICWQRL-UHFFFAOYSA-N
MW346.16 g/mol
LogP2.60
Rot. Bonds5

About methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate

methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate (PubChem CID 58560555) has the molecular formula C13H15IO3 and a molecular weight of 346.16 g/mol. Its IUPAC name is methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate
PubChem CID58560555
Molecular FormulaC13H15IO3
Molecular Weight346.16 g/mol
Exact Mass346.01
IUPAC Namemethyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate
SMILESCOC(=O)C(CC(C)=O)Cc1ccc(I)cc1
InChIInChI=1S/C13H15IO3/c1-9(15)7-11(13(16)17-2)8-10-3-5-12(14)6-4-10/h3-6,11H,7-8H2,1-2H3
InChIKeyXNZBHZYZICWQRL-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate
CID 58560479
[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 10569268
methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate
CID 91079167
methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate
CID 58560275
methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate
CID 69344480
(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 1075184
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
CID 86276354
(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6963436

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate?
The IUPAC name of methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate (CID 58560555) is methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate.
What is the SMILES notation for methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate?
The canonical SMILES for methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate is COC(=O)C(CC(C)=O)Cc1ccc(I)cc1.
What is the InChIKey of methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate?
The InChIKey is XNZBHZYZICWQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO3/c1-9(15)7-11(13(16)17-2)8-10-3-5-12(14)6-4-10/h3-6,11H,7-8H2,1-2H3.
What are the key properties of methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate?
methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate has a molecular weight of 346.16 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate is sourced from PubChem (CID 58560555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).