(4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole

C28H47NO2 — CID 10025678

IUPAC(4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C28H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30-24-27-25-31-28(29-27)26-21-18-17-19-22-26/h17-19,21-22,27H,2-16,20,23-25H2,1H3/t27-/m1/s1
InChIKeyBNKJAFOPTOPGJH-HHHXNRCGSA-N
MW429.69 g/mol
LogP8.11
Rot. Bonds20

About (4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole

(4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 10025678) has the molecular formula C28H47NO2 and a molecular weight of 429.69 g/mol. Its IUPAC name is (4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID10025678
Molecular FormulaC28H47NO2
Molecular Weight429.69 g/mol
Exact Mass429.36
IUPAC Name(4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C28H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30-24-27-25-31-28(29-27)26-21-18-17-19-22-26/h17-19,21-22,27H,2-16,20,23-25H2,1H3/t27-/m1/s1
InChIKeyBNKJAFOPTOPGJH-HHHXNRCGSA-N
XLogP8.11
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(decoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 142009009
(3R)-10-[[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]decan-3-ol
CID 69302465
N-[1-[[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]decan-3-yl]acetamide
CID 59968039
sodium;hydride;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol;(3R)-1-[[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]decan-3-ol;(4S)-undecan-4-ol
CID 159317676
1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate
CID 72533442
[(3R)-3-heptylhexadecoxy]methanethiol;(4R)-4-[[(3R)-3-heptylhexadecoxy]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 158477780
(4R)-4-(ethoxymethyl)-2-[2-[2-[(4R)-4-(ethoxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 101144353
(4S)-4-(2-methylpropyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 66998047
(4R)-4-ethyl-2-(6-tetradecoxynaphthalen-2-yl)-4,5-dihydro-1,3-oxazole
CID 71422736
(1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol
CID 59097365
N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine
CID 101213990
(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol
CID 134881393

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole (CID 10025678) is (4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole is CCCCCCCCCCCCCCCCCCOC[C@@H]1COC(c2ccccc2)=N1.
What is the InChIKey of (4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is BNKJAFOPTOPGJH-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30-24-27-25-31-28(29-27)26-21-18-17-19-22-26/h17-19,21-22,27H,2-16,20,23-25H2,1H3/t27-/m1/s1.
What are the key properties of (4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
(4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 429.69 g/mol, XLogP of 8.11, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10025678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).