(4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole

C23H29NO2 — CID 134871183

IUPAC(4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCCCC[C@H](Cc1ccccc1)C1=N[C@@H](COC)[C@H](c2ccccc2)O1
InChIInChI=1S/C23H29NO2/c1-3-4-13-20(16-18-11-7-5-8-12-18)23-24-21(17-25-2)22(26-23)19-14-9-6-10-15-19/h5-12,14-15,20-22H,3-4,13,16-17H2,1-2H3/t20-,21+,22+/m1/s1
InChIKeyFLEZVULVPRUISK-FSSWDIPSSA-N
MW351.49 g/mol
LogP5.22
Rot. Bonds9

About (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole

(4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 134871183) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID134871183
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCCCC[C@H](Cc1ccccc1)C1=N[C@@H](COC)[C@H](c2ccccc2)O1
InChIInChI=1S/C23H29NO2/c1-3-4-13-20(16-18-11-7-5-8-12-18)23-24-21(17-25-2)22(26-23)19-14-9-6-10-15-19/h5-12,14-15,20-22H,3-4,13,16-17H2,1-2H3/t20-,21+,22+/m1/s1
InChIKeyFLEZVULVPRUISK-FSSWDIPSSA-N
XLogP5.22
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S,4'R,5'S)-2,2'-Methylenebis(4,5-diphenyl-2-oxazoline)
CID 2818124
Oxazole, 4,5-dihydro-4-(methoxymethyl)-2-methyl-5-phenyl-, (4S,5S)-
CID 671208
(4S,5S)-(-)-2-Ethyl-5-phenyl-2-oxazoline-4-methanol
CID 11041893
[(2R,3S)-6-oxo-2-[(4R,5R)-5-phenyl-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazol-4-yl]-2,3-dihydropyran-3-yl] acetate
CID 56666791
(4S)-2-(3-methylphenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-oxazole
CID 17756809
2,4-Diphenyl-1,3-oxazoline
CID 10889524
2-(2,6-Difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007761
2-(2,6-Difluorophenyl)-4-(4-n-decylphenyl)-2-oxazoline
CID 15007772
2-(2,6-Difluorophenyl)-4-(4-ethylphenyl)-4,5-dihydro-1,3-oxazole
CID 76334202
Acetamidine, N-cyclohexyl-2-ethoxy-2-phenyl-
CID 37124
(4R,4'R,5S,5'S)-2,2'-(1-Methylethylidene)bis(4,5-dihydro-4,5-diphenyloxazole)
CID 15358971
[(2R,3S)-6-oxo-2-[(4S,5R)-5-phenyl-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazol-4-yl]-2,3-dihydropyran-3-yl] acetate
CID 56673742

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole (CID 134871183) is (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole is CCCC[C@H](Cc1ccccc1)C1=N[C@@H](COC)[C@H](c2ccccc2)O1.
What is the InChIKey of (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is FLEZVULVPRUISK-FSSWDIPSSA-N. The full InChI is InChI=1S/C23H29NO2/c1-3-4-13-20(16-18-11-7-5-8-12-18)23-24-21(17-25-2)22(26-23)19-14-9-6-10-15-19/h5-12,14-15,20-22H,3-4,13,16-17H2,1-2H3/t20-,21+,22+/m1/s1.
What are the key properties of (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 351.49 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134871183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).