[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate

C17H15IO4 — CID 8011111

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C17H15IO4/c1-11(16(19)12-6-8-15(21-2)9-7-12)22-17(20)13-4-3-5-14(18)10-13/h3-11H,1-2H3/t11-/m0/s1
InChIKeyLHITUXZRAQGYLG-NSHDSACASA-N
MW410.21 g/mol
LogP3.73
Rot. Bonds5

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate (PubChem CID 8011111) has the molecular formula C17H15IO4 and a molecular weight of 410.21 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate
PubChem CID8011111
Molecular FormulaC17H15IO4
Molecular Weight410.21 g/mol
Exact Mass410.00
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C17H15IO4/c1-11(16(19)12-6-8-15(21-2)9-7-12)22-17(20)13-4-3-5-14(18)10-13/h3-11H,1-2H3/t11-/m0/s1
InChIKeyLHITUXZRAQGYLG-NSHDSACASA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 55385903
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666906
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777198
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724269
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980322
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521071
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7703006
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7540141
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484933
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7815167
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 31570446

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate (CID 8011111) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate is COc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(I)c2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate?
The InChIKey is LHITUXZRAQGYLG-NSHDSACASA-N. The full InChI is InChI=1S/C17H15IO4/c1-11(16(19)12-6-8-15(21-2)9-7-12)22-17(20)13-4-3-5-14(18)10-13/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate has a molecular weight of 410.21 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate is sourced from PubChem (CID 8011111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).