ethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate

C20H24INO6 — CID 66797793

IUPACethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)c(I)cc2C)C(=O)OC12CCN(OC)CC2
InChIInChI=1S/C20H24INO6/c1-5-26-19(24)27-17-16(14-10-13(3)15(21)11-12(14)2)18(23)28-20(17)6-8-22(25-4)9-7-20/h10-11H,5-9H2,1-4H3
InChIKeyZPIDYFBWWSRDMB-UHFFFAOYSA-N
MW501.32 g/mol
LogP3.75
Rot. Bonds4

About ethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate

ethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate (PubChem CID 66797793) has the molecular formula C20H24INO6 and a molecular weight of 501.32 g/mol. Its IUPAC name is ethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
PubChem CID66797793
Molecular FormulaC20H24INO6
Molecular Weight501.32 g/mol
Exact Mass501.06
IUPAC Nameethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)c(I)cc2C)C(=O)OC12CCN(OC)CC2
InChIInChI=1S/C20H24INO6/c1-5-26-19(24)27-17-16(14-10-13(3)15(21)11-12(14)2)18(23)28-20(17)6-8-22(25-4)9-7-20/h10-11H,5-9H2,1-4H3
InChIKeyZPIDYFBWWSRDMB-UHFFFAOYSA-N
XLogP3.75
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The IUPAC name of ethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate (CID 66797793) is ethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate.
What is the SMILES notation for ethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The canonical SMILES for ethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate is CCOC(=O)OC1=C(c2cc(C)c(I)cc2C)C(=O)OC12CCN(OC)CC2.
What is the InChIKey of ethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The InChIKey is ZPIDYFBWWSRDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24INO6/c1-5-26-19(24)27-17-16(14-10-13(3)15(21)11-12(14)2)18(23)28-20(17)6-8-22(25-4)9-7-20/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate?
ethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate has a molecular weight of 501.32 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-(4-iodo-2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate is sourced from PubChem (CID 66797793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).