2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine

C28H37I2NO3 — CID 122378422

IUPAC2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine
SMILESCCCCCCCCOc1cc(I)nc(C#Cc2cc(CCCCC)cc(I)c2OCOC)c1
InChIInChI=1S/C28H37I2NO3/c1-4-6-8-9-10-12-16-33-25-19-24(31-27(30)20-25)15-14-23-17-22(13-11-7-5-2)18-26(29)28(23)34-21-32-3/h17-20H,4-13,16,21H2,1-3H3
InChIKeyMAVYXKNXSMCSTQ-UHFFFAOYSA-N
MW689.42 g/mol
LogP8.15
Rot. Bonds15

About 2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine

2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine (PubChem CID 122378422) has the molecular formula C28H37I2NO3 and a molecular weight of 689.42 g/mol. Its IUPAC name is 2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine.

Molecular Properties

Compound Name2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine
PubChem CID122378422
Molecular FormulaC28H37I2NO3
Molecular Weight689.42 g/mol
Exact Mass689.09
IUPAC Name2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine
SMILESCCCCCCCCOc1cc(I)nc(C#Cc2cc(CCCCC)cc(I)c2OCOC)c1
InChIInChI=1S/C28H37I2NO3/c1-4-6-8-9-10-12-16-33-25-19-24(31-27(30)20-25)15-14-23-17-22(13-11-7-5-2)18-26(29)28(23)34-21-32-3/h17-20H,4-13,16,21H2,1-3H3
InChIKeyMAVYXKNXSMCSTQ-UHFFFAOYSA-N
XLogP8.15
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.42
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine
CID 122378423
2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol
CID 177454365
2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine
CID 102347377
2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine
CID 102406955
22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane
CID 102508991
1-butyl-3,5-di(undecoxy)benzene
CID 173166651
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-diheptoxybenzene
CID 91325989
1-but-1-ynyl-3-decoxy-5-pentadecylbenzene
CID 176949233
2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol
CID 177417800
2-dodecoxy-1,3,5-triiodobenzene
CID 139999122
2-hexoxy-1,3,5-triiodobenzene
CID 18999254

Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine?
The IUPAC name of 2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine (CID 122378422) is 2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine.
What is the SMILES notation for 2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine?
The canonical SMILES for 2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine is CCCCCCCCOc1cc(I)nc(C#Cc2cc(CCCCC)cc(I)c2OCOC)c1.
What is the InChIKey of 2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine?
The InChIKey is MAVYXKNXSMCSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37I2NO3/c1-4-6-8-9-10-12-16-33-25-19-24(31-27(30)20-25)15-14-23-17-22(13-11-7-5-2)18-26(29)28(23)34-21-32-3/h17-20H,4-13,16,21H2,1-3H3.
What are the key properties of 2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine?
2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine has a molecular weight of 689.42 g/mol, XLogP of 8.15, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine is sourced from PubChem (CID 122378422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).