ethyl 3-(4-iodophenyl)oxane-4-carboxylate

C14H17IO3 — CID 67310603

IUPACethyl 3-(4-iodophenyl)oxane-4-carboxylate
SMILESCCOC(=O)C1CCOCC1c1ccc(I)cc1
InChIInChI=1S/C14H17IO3/c1-2-18-14(16)12-7-8-17-9-13(12)10-3-5-11(15)6-4-10/h3-6,12-13H,2,7-9H2,1H3
InChIKeyZBFGAUDIRTYLKG-UHFFFAOYSA-N
MW360.19 g/mol
LogP2.97
Rot. Bonds3

About ethyl 3-(4-iodophenyl)oxane-4-carboxylate

ethyl 3-(4-iodophenyl)oxane-4-carboxylate (PubChem CID 67310603) has the molecular formula C14H17IO3 and a molecular weight of 360.19 g/mol. Its IUPAC name is ethyl 3-(4-iodophenyl)oxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-iodophenyl)oxane-4-carboxylate
PubChem CID67310603
Molecular FormulaC14H17IO3
Molecular Weight360.19 g/mol
Exact Mass360.02
IUPAC Nameethyl 3-(4-iodophenyl)oxane-4-carboxylate
SMILESCCOC(=O)C1CCOCC1c1ccc(I)cc1
InChIInChI=1S/C14H17IO3/c1-2-18-14(16)12-7-8-17-9-13(12)10-3-5-11(15)6-4-10/h3-6,12-13H,2,7-9H2,1H3
InChIKeyZBFGAUDIRTYLKG-UHFFFAOYSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-iodophenyl)oxane-4-carboxylate?
The IUPAC name of ethyl 3-(4-iodophenyl)oxane-4-carboxylate (CID 67310603) is ethyl 3-(4-iodophenyl)oxane-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-iodophenyl)oxane-4-carboxylate?
The canonical SMILES for ethyl 3-(4-iodophenyl)oxane-4-carboxylate is CCOC(=O)C1CCOCC1c1ccc(I)cc1.
What is the InChIKey of ethyl 3-(4-iodophenyl)oxane-4-carboxylate?
The InChIKey is ZBFGAUDIRTYLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO3/c1-2-18-14(16)12-7-8-17-9-13(12)10-3-5-11(15)6-4-10/h3-6,12-13H,2,7-9H2,1H3.
What are the key properties of ethyl 3-(4-iodophenyl)oxane-4-carboxylate?
ethyl 3-(4-iodophenyl)oxane-4-carboxylate has a molecular weight of 360.19 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-iodophenyl)oxane-4-carboxylate is sourced from PubChem (CID 67310603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).