4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene

C28H34N2O6 — CID 145115321

IUPAC4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene
SMILESCCC(CC(C)OC(=O)CNC(=O)c1nccc(OC)c1O)Oc1ccccc1.Cc1ccccc1
InChIInChI=1S/C21H26N2O6.C7H8/c1-4-15(29-16-8-6-5-7-9-16)12-14(2)28-18(24)13-23-21(26)19-20(25)17(27-3)10-11-22-19;1-7-5-3-2-4-6-7/h5-11,14-15,25H,4,12-13H2,1-3H3,(H,23,26);2-6H,1H3
InChIKeyZJVBTTZZBOKUJQ-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.70
Rot. Bonds10

About 4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene

4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene (PubChem CID 145115321) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene.

Molecular Properties

Compound Name4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene
PubChem CID145115321
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene
SMILESCCC(CC(C)OC(=O)CNC(=O)c1nccc(OC)c1O)Oc1ccccc1.Cc1ccccc1
InChIInChI=1S/C21H26N2O6.C7H8/c1-4-15(29-16-8-6-5-7-9-16)12-14(2)28-18(24)13-23-21(26)19-20(25)17(27-3)10-11-22-19;1-7-5-3-2-4-6-7/h5-11,14-15,25H,4,12-13H2,1-3H3,(H,23,26);2-6H,1H3
InChIKeyZJVBTTZZBOKUJQ-UHFFFAOYSA-N
XLogP4.70
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 145115251
[(4R)-4-benzylhexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;1-fluoro-4-methylbenzene
CID 145115262
hexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 146481386
1-fluoro-4-methylbenzene;[(4R)-4-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 145115244
1-(4-fluoro-2-phenoxyphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 155148765
1-(4-methylphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298969
[(2S)-2-phenoxypropyl] 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate
CID 142298933
4-propoxybutan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxypropanoate;toluene
CID 145115422
[5-ethoxy-4-(4-methylphenoxy)pentan-2-yl] propanoate;1-fluoro-4-methylbenzene;3-hydroxy-4-methoxypyridine-2-carboxamide
CID 145115246
2-(4-methylphenoxy)propyl 2-[(3-hydroxy-4-methoxypyridine-2-carbothioyl)amino]acetate;propane
CID 142299007
[(1R,2S)-1-(4-methylphenyl)-1-phenoxypropan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121457535
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465930

Frequently Asked Questions

What is the IUPAC name of 4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene?
The IUPAC name of 4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene (CID 145115321) is 4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene.
What is the SMILES notation for 4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene?
The canonical SMILES for 4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene is CCC(CC(C)OC(=O)CNC(=O)c1nccc(OC)c1O)Oc1ccccc1.Cc1ccccc1.
What is the InChIKey of 4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene?
The InChIKey is ZJVBTTZZBOKUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6.C7H8/c1-4-15(29-16-8-6-5-7-9-16)12-14(2)28-18(24)13-23-21(26)19-20(25)17(27-3)10-11-22-19;1-7-5-3-2-4-6-7/h5-11,14-15,25H,4,12-13H2,1-3H3,(H,23,26);2-6H,1H3.
What are the key properties of 4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene?
4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene has a molecular weight of 494.59 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxyhexan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate;toluene is sourced from PubChem (CID 145115321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).