methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate

C11H11IO4 — CID 15373786

IUPACmethyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate
SMILESCOC(=O)Cc1ccc(I)cc1C(=O)OC
InChIInChI=1S/C11H11IO4/c1-15-10(13)5-7-3-4-8(12)6-9(7)11(14)16-2/h3-4,6H,5H2,1-2H3
InChIKeyLKVDIKKRJLLWHL-UHFFFAOYSA-N
MW334.11 g/mol
LogP1.79
Rot. Bonds3

About methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate

methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate (PubChem CID 15373786) has the molecular formula C11H11IO4 and a molecular weight of 334.11 g/mol. Its IUPAC name is methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate
PubChem CID15373786
Molecular FormulaC11H11IO4
Molecular Weight334.11 g/mol
Exact Mass333.97
IUPAC Namemethyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate
SMILESCOC(=O)Cc1ccc(I)cc1C(=O)OC
InChIInChI=1S/C11H11IO4/c1-15-10(13)5-7-3-4-8(12)6-9(7)11(14)16-2/h3-4,6H,5H2,1-2H3
InChIKeyLKVDIKKRJLLWHL-UHFFFAOYSA-N
XLogP1.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.11
LogP ≤ 51.79
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

methyl 2-(aminomethyl)-5-iodobenzoate
CID 44828946
methyl 5-hydroxy-2-(2-methoxy-2-oxoethyl)benzoate
CID 131876031
methyl 2-(2-aminoethyl)-5-iodobenzoate
CID 44828945
methyl 5-acetamido-2-(2-methoxy-2-oxoethyl)benzoate
CID 23364011
ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
CID 134644712
methyl 2-fluoro-5-iodobenzoate
CID 24820379
methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate
CID 71061943
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
argon;methyl 2-hydroxy-4-iodobenzoate
CID 159067231
methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate
CID 12616213
methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
CID 170998361
methyl 5-iodo-2-propoxybenzoate
CID 69136629

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate?
The IUPAC name of methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate (CID 15373786) is methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate.
What is the SMILES notation for methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate?
The canonical SMILES for methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate is COC(=O)Cc1ccc(I)cc1C(=O)OC.
What is the InChIKey of methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate?
The InChIKey is LKVDIKKRJLLWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO4/c1-15-10(13)5-7-3-4-8(12)6-9(7)11(14)16-2/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate?
methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate has a molecular weight of 334.11 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate is sourced from PubChem (CID 15373786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).