methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate

C12H13IO5 — CID 67324883

IUPACmethyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate
SMILESCCOC(=O)COc1cc(I)ccc1C(=O)OC
InChIInChI=1S/C12H13IO5/c1-3-17-11(14)7-18-10-6-8(13)4-5-9(10)12(15)16-2/h4-6H,3,7H2,1-2H3
InChIKeyDLMAKMXUPOCZGE-UHFFFAOYSA-N
MW364.14 g/mol
LogP2.02
Rot. Bonds5

About methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate

methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate (PubChem CID 67324883) has the molecular formula C12H13IO5 and a molecular weight of 364.14 g/mol. Its IUPAC name is methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate
PubChem CID67324883
Molecular FormulaC12H13IO5
Molecular Weight364.14 g/mol
Exact Mass363.98
IUPAC Namemethyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate
SMILESCCOC(=O)COc1cc(I)ccc1C(=O)OC
InChIInChI=1S/C12H13IO5/c1-3-17-11(14)7-18-10-6-8(13)4-5-9(10)12(15)16-2/h4-6H,3,7H2,1-2H3
InChIKeyDLMAKMXUPOCZGE-UHFFFAOYSA-N
XLogP2.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058
ethyl 2-(4-iodo-2,6-dimethoxyphenoxy)acetate
CID 22485514
methyl 2-(2-amino-2-oxoethoxy)-4-methylbenzoate
CID 145310758
methyl 4-iodo-2-trimethylsilyloxybenzoate
CID 167737475
1-(2-ethoxy-4-iodophenyl)ethanone
CID 170996658
butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate
CID 175308384
2-(2-methoxycarbonyl-5-methylphenoxy)acetic acid
CID 99976230
methyl 4-amino-2-[2-(diethylamino)-2-oxoethoxy]benzoate
CID 106954939
benzyl 2-ethoxy-4-iodobenzoate
CID 154376302
methyl 5-iodo-2-propoxybenzoate
CID 69136629
ethyl 2-[2-(1-cyanoprop-1-en-2-yl)-5-methoxyphenoxy]acetate
CID 67323793
sodium;methyl 2-amino-4-iodobenzoate;hydroxide
CID 172735794

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate?
The IUPAC name of methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate (CID 67324883) is methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate.
What is the SMILES notation for methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate?
The canonical SMILES for methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate is CCOC(=O)COc1cc(I)ccc1C(=O)OC.
What is the InChIKey of methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate?
The InChIKey is DLMAKMXUPOCZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO5/c1-3-17-11(14)7-18-10-6-8(13)4-5-9(10)12(15)16-2/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate?
methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate has a molecular weight of 364.14 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate is sourced from PubChem (CID 67324883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).