ethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate

C13H15IO4 — CID 101262982

IUPACethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)Oc1cccc(O)c1I
InChIInChI=1S/C13H15IO4/c1-4-17-13(16)8(2)9(3)18-11-7-5-6-10(15)12(11)14/h5-7,9,15H,2,4H2,1,3H3
InChIKeyYXGWCHIBDVIXFO-UHFFFAOYSA-N
MW362.16 g/mol
LogP2.88
Rot. Bonds5

About ethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate

ethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate (PubChem CID 101262982) has the molecular formula C13H15IO4 and a molecular weight of 362.16 g/mol. Its IUPAC name is ethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate
PubChem CID101262982
Molecular FormulaC13H15IO4
Molecular Weight362.16 g/mol
Exact Mass362.00
IUPAC Nameethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)Oc1cccc(O)c1I
InChIInChI=1S/C13H15IO4/c1-4-17-13(16)8(2)9(3)18-11-7-5-6-10(15)12(11)14/h5-7,9,15H,2,4H2,1,3H3
InChIKeyYXGWCHIBDVIXFO-UHFFFAOYSA-N
XLogP2.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate?
The IUPAC name of ethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate (CID 101262982) is ethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)Oc1cccc(O)c1I.
What is the InChIKey of ethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate?
The InChIKey is YXGWCHIBDVIXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO4/c1-4-17-13(16)8(2)9(3)18-11-7-5-6-10(15)12(11)14/h5-7,9,15H,2,4H2,1,3H3.
What are the key properties of ethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate?
ethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate has a molecular weight of 362.16 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate is sourced from PubChem (CID 101262982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).