[(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate

C21H29NO4 — CID 135006199

IUPAC[(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate
SMILESCCCCC[C@H](OC(C)=O)[C@@]1(CCCC)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C21H29NO4/c1-4-6-9-14-18(25-16(3)23)21(15-7-5-2)20(24)22-19(26-21)17-12-10-8-11-13-17/h8,10-13,18H,4-7,9,14-15H2,1-3H3/t18-,21+/m0/s1
InChIKeyVKFWORFNVHSVBG-GHTZIAJQSA-N
MW359.47 g/mol
LogP4.43
Rot. Bonds10

About [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate

[(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate (PubChem CID 135006199) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate
PubChem CID135006199
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name[(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate
SMILESCCCCC[C@H](OC(C)=O)[C@@]1(CCCC)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C21H29NO4/c1-4-6-9-14-18(25-16(3)23)21(15-7-5-2)20(24)22-19(26-21)17-12-10-8-11-13-17/h8,10-13,18H,4-7,9,14-15H2,1-3H3/t18-,21+/m0/s1
InChIKeyVKFWORFNVHSVBG-GHTZIAJQSA-N
XLogP4.43
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Methylpropyl)-2-phenyl-1,3-oxazol-4-one
CID 11447269
tert-butyl (4S)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 12110637
(5R)-5-[(1S)-1-(cyclohexen-1-yl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one
CID 12123228
[(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate
CID 46221328
5-Butyl-2-phenyl-1,3-oxazol-4-one
CID 85951550
[1-[[Methoxy(phenyl)methylidene]amino]-1-oxopropan-2-yl] acetate
CID 85993666
[2-[[Methoxy(phenyl)methylidene]amino]-2-oxo-1-phenylethyl] acetate
CID 86039750
(5R)-5-butyl-2-phenyl-5-[(1S)-1-phenylprop-2-enyl]-1,3-oxazol-4-one
CID 101340931
[(1S)-1-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate
CID 101562438
3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate
CID 102210721
tert-butyl (4R)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 102395525
cis-2-Phenyl-4-tridecyl-5-carbomethoxy-2-oxazoline
CID 129727434

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate?
The IUPAC name of [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate (CID 135006199) is [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate.
What is the SMILES notation for [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate?
The canonical SMILES for [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate is CCCCC[C@H](OC(C)=O)[C@@]1(CCCC)OC(c2ccccc2)=NC1=O.
What is the InChIKey of [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate?
The InChIKey is VKFWORFNVHSVBG-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H29NO4/c1-4-6-9-14-18(25-16(3)23)21(15-7-5-2)20(24)22-19(26-21)17-12-10-8-11-13-17/h8,10-13,18H,4-7,9,14-15H2,1-3H3/t18-,21+/m0/s1.
What are the key properties of [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate?
[(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate has a molecular weight of 359.47 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(5R)-5-butyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]hexyl] acetate is sourced from PubChem (CID 135006199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).