1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate

C32H53NO4 — CID 72533442

IUPAC1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCC)CCOCC1COC(c2ccccc2)=N1
InChIInChI=1S/C32H53NO4/c1-3-5-7-9-10-11-12-14-19-23-31(34)37-30(22-18-13-8-6-4-2)24-25-35-26-29-27-36-32(33-29)28-20-16-15-17-21-28/h15-17,20-21,29-30H,3-14,18-19,22-27H2,1-2H3
InChIKeyFGMHMHSOJVSAEH-UHFFFAOYSA-N
MW515.78 g/mol
LogP8.43
Rot. Bonds23

About 1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate

1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate (PubChem CID 72533442) has the molecular formula C32H53NO4 and a molecular weight of 515.78 g/mol. Its IUPAC name is 1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate.

Molecular Properties

Compound Name1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate
PubChem CID72533442
Molecular FormulaC32H53NO4
Molecular Weight515.78 g/mol
Exact Mass515.40
IUPAC Name1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CCCCCCC)CCOCC1COC(c2ccccc2)=N1
InChIInChI=1S/C32H53NO4/c1-3-5-7-9-10-11-12-14-19-23-31(34)37-30(22-18-13-8-6-4-2)24-25-35-26-29-27-36-32(33-29)28-20-16-15-17-21-28/h15-17,20-21,29-30H,3-14,18-19,22-27H2,1-2H3
InChIKeyFGMHMHSOJVSAEH-UHFFFAOYSA-N
XLogP8.43
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.78
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
1-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]decan-3-yl dodecanoate
CID 20578345
4-tetradecanoyloxydocosanoic acid
CID 133048429
4-tetracosanoyloxyicosanoic acid
CID 133051659
4-hexadecanoyloxyheptadecanoic acid
CID 133048871
dodecan-5-yl nonanoate
CID 86190865

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate?
The IUPAC name of 1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate (CID 72533442) is 1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate.
What is the SMILES notation for 1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate?
The canonical SMILES for 1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate is CCCCCCCCCCCC(=O)OC(CCCCCCC)CCOCC1COC(c2ccccc2)=N1.
What is the InChIKey of 1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate?
The InChIKey is FGMHMHSOJVSAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO4/c1-3-5-7-9-10-11-12-14-19-23-31(34)37-30(22-18-13-8-6-4-2)24-25-35-26-29-27-36-32(33-29)28-20-16-15-17-21-28/h15-17,20-21,29-30H,3-14,18-19,22-27H2,1-2H3.
What are the key properties of 1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate?
1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate has a molecular weight of 515.78 g/mol, XLogP of 8.43, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate is sourced from PubChem (CID 72533442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).