methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate

C11H11IO4 — CID 71061943

IUPACmethyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate
SMILESCOC(=O)Cc1ccc(C(=O)OC)cc1I
InChIInChI=1S/C11H11IO4/c1-15-10(13)6-7-3-4-8(5-9(7)12)11(14)16-2/h3-5H,6H2,1-2H3
InChIKeyQAZHHIFSDHEJKL-UHFFFAOYSA-N
MW334.11 g/mol
LogP1.79
Rot. Bonds3

About methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate

methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate (PubChem CID 71061943) has the molecular formula C11H11IO4 and a molecular weight of 334.11 g/mol. Its IUPAC name is methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate
PubChem CID71061943
Molecular FormulaC11H11IO4
Molecular Weight334.11 g/mol
Exact Mass333.97
IUPAC Namemethyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate
SMILESCOC(=O)Cc1ccc(C(=O)OC)cc1I
InChIInChI=1S/C11H11IO4/c1-15-10(13)6-7-3-4-8(5-9(7)12)11(14)16-2/h3-5H,6H2,1-2H3
InChIKeyQAZHHIFSDHEJKL-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-(4-acetyl-2-iodophenyl)acetate
CID 121231892
4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid
CID 159975648
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
methyl 2-(4-bromo-2-iodophenyl)acetate
CID 86241402
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
CID 170998361
methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate
CID 15373786
methyl 4-formyl-3-iodobenzoate
CID 131403378
methyl 4-(dimethylamino)-3-iodobenzoate
CID 44828979
methyl 5-hydroxy-2-(2-methoxy-2-oxoethyl)benzoate
CID 131876031
methyl 5,8-diiodonaphthalene-2-carboxylate
CID 121007649
methyl 2-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356355

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate?
The IUPAC name of methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate (CID 71061943) is methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate.
What is the SMILES notation for methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate?
The canonical SMILES for methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate is COC(=O)Cc1ccc(C(=O)OC)cc1I.
What is the InChIKey of methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate?
The InChIKey is QAZHHIFSDHEJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO4/c1-15-10(13)6-7-3-4-8(5-9(7)12)11(14)16-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate?
methyl 3-iodo-4-(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 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate is sourced from PubChem (CID 71061943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).