methyl 2-ethoxy-5-iodo-4-methylbenzoate

C11H13IO3 — CID 59224659

IUPACmethyl 2-ethoxy-5-iodo-4-methylbenzoate
SMILESCCOc1cc(C)c(I)cc1C(=O)OC
InChIInChI=1S/C11H13IO3/c1-4-15-10-5-7(2)9(12)6-8(10)11(13)14-3/h5-6H,4H2,1-3H3
InChIKeyVNXDHKXLBLZNDQ-UHFFFAOYSA-N
MW320.13 g/mol
LogP2.78
Rot. Bonds3

About methyl 2-ethoxy-5-iodo-4-methylbenzoate

methyl 2-ethoxy-5-iodo-4-methylbenzoate (PubChem CID 59224659) has the molecular formula C11H13IO3 and a molecular weight of 320.13 g/mol. Its IUPAC name is methyl 2-ethoxy-5-iodo-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-5-iodo-4-methylbenzoate
PubChem CID59224659
Molecular FormulaC11H13IO3
Molecular Weight320.13 g/mol
Exact Mass319.99
IUPAC Namemethyl 2-ethoxy-5-iodo-4-methylbenzoate
SMILESCCOc1cc(C)c(I)cc1C(=O)OC
InChIInChI=1S/C11H13IO3/c1-4-15-10-5-7(2)9(12)6-8(10)11(13)14-3/h5-6H,4H2,1-3H3
InChIKeyVNXDHKXLBLZNDQ-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.78
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 2-bromo-5-ethoxy-4-methylbenzoate
CID 175048680
methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate
CID 15521418
methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate
CID 102014904
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
methyl 5-iodo-4-methyl-2-(trifluoromethyl)benzoate
CID 142587775
methyl 3-ethoxy-4-hydroxy-5-iodobenzoate
CID 90422929
ethyl 5-ethoxy-4-iodo-2-methylbenzoate
CID 162352683
ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
methyl 6-amino-4-ethoxypyridine-3-carboxylate
CID 155437022
1-(2-ethoxy-4,5-dimethylphenyl)propan-1-one
CID 82053867
methyl 5-iodo-4-methyl-2-propan-2-ylbenzoate;methyl 4-methyl-2-propan-2-ylbenzoate
CID 158441618
methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate
CID 67324883

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-5-iodo-4-methylbenzoate?
The IUPAC name of methyl 2-ethoxy-5-iodo-4-methylbenzoate (CID 59224659) is methyl 2-ethoxy-5-iodo-4-methylbenzoate.
What is the SMILES notation for methyl 2-ethoxy-5-iodo-4-methylbenzoate?
The canonical SMILES for methyl 2-ethoxy-5-iodo-4-methylbenzoate is CCOc1cc(C)c(I)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethoxy-5-iodo-4-methylbenzoate?
The InChIKey is VNXDHKXLBLZNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO3/c1-4-15-10-5-7(2)9(12)6-8(10)11(13)14-3/h5-6H,4H2,1-3H3.
What are the key properties of methyl 2-ethoxy-5-iodo-4-methylbenzoate?
methyl 2-ethoxy-5-iodo-4-methylbenzoate has a molecular weight of 320.13 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-5-iodo-4-methylbenzoate is sourced from PubChem (CID 59224659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).