(4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine

C35H53NO — CID 98766627

IUPAC(4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine
SMILESCCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H](c2ccc(C)cc2)N=C(c2ccccc2)O1
InChIInChI=1S/C35H53NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33-29-34(31-27-25-30(2)26-28-31)36-35(37-33)32-22-19-18-20-23-32/h18-20,22-23,25-28,33-34H,3-17,21,24,29H2,1-2H3/t33-,34+/m1/s1
InChIKeyAKFHOYLRQUCYHG-NOCHOARKSA-N
MW503.82 g/mol
LogP10.92
Rot. Bonds19

About (4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine

(4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine (PubChem CID 98766627) has the molecular formula C35H53NO and a molecular weight of 503.82 g/mol. Its IUPAC name is (4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine.

Molecular Properties

Compound Name(4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine
PubChem CID98766627
Molecular FormulaC35H53NO
Molecular Weight503.82 g/mol
Exact Mass503.41
IUPAC Name(4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine
SMILESCCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H](c2ccc(C)cc2)N=C(c2ccccc2)O1
InChIInChI=1S/C35H53NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33-29-34(31-27-25-30(2)26-28-31)36-35(37-33)32-22-19-18-20-23-32/h18-20,22-23,25-28,33-34H,3-17,21,24,29H2,1-2H3/t33-,34+/m1/s1
InChIKeyAKFHOYLRQUCYHG-NOCHOARKSA-N
XLogP10.92
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.82
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine with MolForge

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Related Compounds

2-(4-methylphenyl)-6-pentyloxan-4-ol
CID 101106475
(3S,5S)-3-phenyl-5-tridecyloxolan-2-one
CID 10860874
2-octyl-5-(4-phenylphenyl)oxane
CID 21247738
(4S,6R)-6-methyl-4-(4-methylphenyl)-2,6-diphenyl-4,5-dihydro-1,3-oxazine
CID 23242317
benzene;heptane;hexane;toluene
CID 160959480
bis(heptane);toluene
CID 157306102
6-(4-methylphenyl)-3-octyloxan-2-one
CID 21247555
2,2-dimethyl-3-(4-methylphenyl)-5-pentyl-1,2-oxazolidin-2-ium iodide
CID 13143900
[(1R,2R)-2-hexylcyclopropyl]benzene
CID 100977396
5-(4-methylphenyl)-2-pentyloxane
CID 21248084
(5S)-5-hexyl-3-[(2S)-5-phenyl-3,4-dihydro-2H-pyrrol-2-yl]-4,5-dihydro-1,2-oxazole
CID 10040355
ethane;heptane;toluene
CID 145106448

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine?
The IUPAC name of (4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine (CID 98766627) is (4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine.
What is the SMILES notation for (4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine?
The canonical SMILES for (4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine is CCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H](c2ccc(C)cc2)N=C(c2ccccc2)O1.
What is the InChIKey of (4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine?
The InChIKey is AKFHOYLRQUCYHG-NOCHOARKSA-N. The full InChI is InChI=1S/C35H53NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33-29-34(31-27-25-30(2)26-28-31)36-35(37-33)32-22-19-18-20-23-32/h18-20,22-23,25-28,33-34H,3-17,21,24,29H2,1-2H3/t33-,34+/m1/s1.
What are the key properties of (4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine?
(4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine has a molecular weight of 503.82 g/mol, XLogP of 10.92, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine is sourced from PubChem (CID 98766627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).