3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine

C36H46IN3O6 — CID 159338655

IUPAC3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine
SMILESCC=C1COCc2c1cc(C)nc2OC.CC=CCOCc1c(I)cc(C)nc1OC.CCC1=COCc2c1cc(C)nc2OC
InChIInChI=1S/C12H16INO2.2C12H15NO2/c1-4-5-6-16-8-10-11(13)7-9(2)14-12(10)15-3;2*1-4-9-6-15-7-11-10(9)5-8(2)13-12(11)14-3/h4-5,7H,6,8H2,1-3H3;5-6H,4,7H2,1-3H3;4-5H,6-7H2,1-3H3
InChIKeyLFWBTSXJSKUSQP-UHFFFAOYSA-N
MW743.68 g/mol
LogP8.11
Rot. Bonds8

About 3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine

3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine (PubChem CID 159338655) has the molecular formula C36H46IN3O6 and a molecular weight of 743.68 g/mol. Its IUPAC name is 3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine.

Molecular Properties

Compound Name3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine
PubChem CID159338655
Molecular FormulaC36H46IN3O6
Molecular Weight743.68 g/mol
Exact Mass743.24
IUPAC Name3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine
SMILESCC=C1COCc2c1cc(C)nc2OC.CC=CCOCc1c(I)cc(C)nc1OC.CCC1=COCc2c1cc(C)nc2OC
InChIInChI=1S/C12H16INO2.2C12H15NO2/c1-4-5-6-16-8-10-11(13)7-9(2)14-12(10)15-3;2*1-4-9-6-15-7-11-10(9)5-8(2)13-12(11)14-3/h4-5,7H,6,8H2,1-3H3;5-6H,4,7H2,1-3H3;4-5H,6-7H2,1-3H3
InChIKeyLFWBTSXJSKUSQP-UHFFFAOYSA-N
XLogP8.11
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.68
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine?
The IUPAC name of 3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine (CID 159338655) is 3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine.
What is the SMILES notation for 3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine?
The canonical SMILES for 3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine is CC=C1COCc2c1cc(C)nc2OC.CC=CCOCc1c(I)cc(C)nc1OC.CCC1=COCc2c1cc(C)nc2OC.
What is the InChIKey of 3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine?
The InChIKey is LFWBTSXJSKUSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO2.2C12H15NO2/c1-4-5-6-16-8-10-11(13)7-9(2)14-12(10)15-3;2*1-4-9-6-15-7-11-10(9)5-8(2)13-12(11)14-3/h4-5,7H,6,8H2,1-3H3;5-6H,4,7H2,1-3H3;4-5H,6-7H2,1-3H3.
What are the key properties of 3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine?
3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine has a molecular weight of 743.68 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-enoxymethyl)-4-iodo-2-methoxy-6-methylpyridine;4-ethylidene-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine;4-ethyl-8-methoxy-6-methyl-1H-pyrano[3,4-c]pyridine is sourced from PubChem (CID 159338655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).