methyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate

C26H25NO6S — CID 162785887

IUPACmethyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#CCCCOS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H25NO6S/c1-20-12-15-23(16-13-20)34(29,30)33-18-8-4-7-11-22-14-17-24(25(27-22)26(28)31-2)32-19-21-9-5-3-6-10-21/h3,5-6,9-10,12-17H,4,8,18-19H2,1-2H3
InChIKeyFDNKWRBAMJBNJG-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.29
Rot. Bonds9

About methyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate

methyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 162785887) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is methyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate
PubChem CID162785887
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Namemethyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#CCCCOS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H25NO6S/c1-20-12-15-23(16-13-20)34(29,30)33-18-8-4-7-11-22-14-17-24(25(27-22)26(28)31-2)32-19-21-9-5-3-6-10-21/h3,5-6,9-10,12-17H,4,8,18-19H2,1-2H3
InChIKeyFDNKWRBAMJBNJG-UHFFFAOYSA-N
XLogP4.29
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-fluoro-6-methyl-3-phenylmethoxypyridine-2-carboxylate
CID 166140798
Ethyl 3-ethoxy-6-(4-fluorophenyl)pyridine-2-carboxylate
CID 168162056
Ethyl 3-phenylmethoxyquinoline-2-carboxylate
CID 134913973
Methyl 3-[p-toluenesulfonoxy]picolinate
CID 562836
Methyl 6-cyano-3-phenylmethoxypyridine-2-carboxylate
CID 15477166
Methyl 6-acetyloxy-3-phenylmethoxypyridine-2-carboxylate
CID 17817632
2-Benzoyl-3-benzyloxy-6-methylpyridine
CID 18182278
Ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate
CID 19692169
Methyl 3-benzyloxy-6-phenylpicolinate
CID 20088897
Methyl 3-benzyloxy-6-ethoxypicolinate
CID 20088901
3-(Benzyloxy)-6-methylpicolinic acid
CID 20821390
Methyl 3-benzyloxy-6-methoxypicolinate
CID 22175139

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of methyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate (CID 162785887) is methyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for methyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate is COC(=O)c1nc(C#CCCCOS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1.
What is the InChIKey of methyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?
The InChIKey is FDNKWRBAMJBNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6S/c1-20-12-15-23(16-13-20)34(29,30)33-18-8-4-7-11-22-14-17-24(25(27-22)26(28)31-2)32-19-21-9-5-3-6-10-21/h3,5-6,9-10,12-17H,4,8,18-19H2,1-2H3.
What are the key properties of methyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate?
methyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 479.55 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-(4-methylphenyl)sulfonyloxypent-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 162785887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).