[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate

C17H15IO3 — CID 16521741

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C17H15IO3/c1-11-7-9-13(10-8-11)16(19)12(2)21-17(20)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3
InChIKeyCBPBWCSFIDMUPW-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.03
Rot. Bonds4

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate (PubChem CID 16521741) has the molecular formula C17H15IO3 and a molecular weight of 394.21 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate
PubChem CID16521741
Molecular FormulaC17H15IO3
Molecular Weight394.21 g/mol
Exact Mass394.01
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C17H15IO3/c1-11-7-9-13(10-8-11)16(19)12(2)21-17(20)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3
InChIKeyCBPBWCSFIDMUPW-UHFFFAOYSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.03
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

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623941
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate
CID 46812053
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724844
2-(2-iodophenoxy)-1-(4-methylphenyl)propan-1-one
CID 62034536
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8856873
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513561
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980309
[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509622
[1-(4-methylphenyl)-1-oxopropan-2-yl] 8-chloro-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3730107
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811440

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate (CID 16521741) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate is Cc1ccc(C(=O)C(C)OC(=O)c2ccccc2I)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate?
The InChIKey is CBPBWCSFIDMUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO3/c1-11-7-9-13(10-8-11)16(19)12(2)21-17(20)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate has a molecular weight of 394.21 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate is sourced from PubChem (CID 16521741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).