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

C20H27NO4 — CID 135006200

IUPAC[(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate
SMILESCCCCC[C@H](OC(C)=O)[C@@]1(C(C)C)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C20H27NO4/c1-5-6-8-13-17(24-15(4)22)20(14(2)3)19(23)21-18(25-20)16-11-9-7-10-12-16/h7,9-12,14,17H,5-6,8,13H2,1-4H3/t17-,20+/m0/s1
InChIKeyKBYJTTNSFVPRRJ-FXAWDEMLSA-N
MW345.44 g/mol
LogP3.90
Rot. Bonds8

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

[(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate (PubChem CID 135006200) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate
PubChem CID135006200
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate
SMILESCCCCC[C@H](OC(C)=O)[C@@]1(C(C)C)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C20H27NO4/c1-5-6-8-13-17(24-15(4)22)20(14(2)3)19(23)21-18(25-20)16-11-9-7-10-12-16/h7,9-12,14,17H,5-6,8,13H2,1-4H3/t17-,20+/m0/s1
InChIKeyKBYJTTNSFVPRRJ-FXAWDEMLSA-N
XLogP3.90
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-5-cyclohexyl-2-phenyl-5-[(1S)-1-phenylprop-2-enyl]-1,3-oxazol-4-one
CID 11164252
5-(2-Methylpropyl)-2-phenyl-1,3-oxazol-4-one
CID 11447269
(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
[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
cis-2-Phenyl-4-tridecyl-5-carbomethoxy-2-oxazoline
CID 129727434
cis-2-Phenyl-4-tridecyl-5-carboxy-2-oxazoline
CID 129727862
[(S)-cyclohexyl-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-oxazol-5-yl]methyl] acetate
CID 134942848

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate?
The IUPAC name of [(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate (CID 135006200) is [(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate.
What is the SMILES notation for [(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate?
The canonical SMILES for [(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate is CCCCC[C@H](OC(C)=O)[C@@]1(C(C)C)OC(c2ccccc2)=NC1=O.
What is the InChIKey of [(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate?
The InChIKey is KBYJTTNSFVPRRJ-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-6-8-13-17(24-15(4)22)20(14(2)3)19(23)21-18(25-20)16-11-9-7-10-12-16/h7,9-12,14,17H,5-6,8,13H2,1-4H3/t17-,20+/m0/s1.
What are the key properties of [(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate?
[(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate has a molecular weight of 345.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(5R)-4-oxo-2-phenyl-5-propan-2-yl-1,3-oxazol-5-yl]hexyl] acetate is sourced from PubChem (CID 135006200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).