3-ethoxy-5-iodo-4-prop-2-enoxybenzoate

C12H12IO4- — CID 8707183

IUPAC3-ethoxy-5-iodo-4-prop-2-enoxybenzoate
SMILESC=CCOc1c(I)cc(C(=O)[O-])cc1OCC
InChIInChI=1S/C12H13IO4/c1-3-5-17-11-9(13)6-8(12(14)15)7-10(11)16-4-2/h3,6-7H,1,4-5H2,2H3,(H,14,15)/p-1
InChIKeyOKHRIBQKRWQGQW-UHFFFAOYSA-M
MW347.13 g/mol
LogP1.62
Rot. Bonds6

About 3-ethoxy-5-iodo-4-prop-2-enoxybenzoate

3-ethoxy-5-iodo-4-prop-2-enoxybenzoate (PubChem CID 8707183) has the molecular formula C12H12IO4- and a molecular weight of 347.13 g/mol. Its IUPAC name is 3-ethoxy-5-iodo-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name3-ethoxy-5-iodo-4-prop-2-enoxybenzoate
PubChem CID8707183
Molecular FormulaC12H12IO4-
Molecular Weight347.13 g/mol
Exact Mass346.98
IUPAC Name3-ethoxy-5-iodo-4-prop-2-enoxybenzoate
SMILESC=CCOc1c(I)cc(C(=O)[O-])cc1OCC
InChIInChI=1S/C12H13IO4/c1-3-5-17-11-9(13)6-8(12(14)15)7-10(11)16-4-2/h3,6-7H,1,4-5H2,2H3,(H,14,15)/p-1
InChIKeyOKHRIBQKRWQGQW-UHFFFAOYSA-M
XLogP1.62
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.13
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-5-methoxy-4-prop-2-enoxybenzamide
CID 27186888
5-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxamide
CID 169404077
3-chloro-4,5-diethoxybenzoate
CID 7326781
5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599354
N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide
CID 19061167
4-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 126329471
5-bromo-3-ethoxy-2-prop-2-enoxybenzoic acid
CID 100583717
(4-ethenyl-2-ethoxy-6-iodophenyl) acetate
CID 164549667
2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 124537135
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126235516
4-ethoxy-3,5-diiodobenzoic acid
CID 91972425
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126319007

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-iodo-4-prop-2-enoxybenzoate?
The IUPAC name of 3-ethoxy-5-iodo-4-prop-2-enoxybenzoate (CID 8707183) is 3-ethoxy-5-iodo-4-prop-2-enoxybenzoate.
What is the SMILES notation for 3-ethoxy-5-iodo-4-prop-2-enoxybenzoate?
The canonical SMILES for 3-ethoxy-5-iodo-4-prop-2-enoxybenzoate is C=CCOc1c(I)cc(C(=O)[O-])cc1OCC.
What is the InChIKey of 3-ethoxy-5-iodo-4-prop-2-enoxybenzoate?
The InChIKey is OKHRIBQKRWQGQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13IO4/c1-3-5-17-11-9(13)6-8(12(14)15)7-10(11)16-4-2/h3,6-7H,1,4-5H2,2H3,(H,14,15)/p-1.
What are the key properties of 3-ethoxy-5-iodo-4-prop-2-enoxybenzoate?
3-ethoxy-5-iodo-4-prop-2-enoxybenzoate has a molecular weight of 347.13 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-iodo-4-prop-2-enoxybenzoate is sourced from PubChem (CID 8707183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).