(4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one

C17H21NO2 — CID 139252968

IUPAC(4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one
SMILESC=C(C)C[C@@]1(CC(C)C)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C17H21NO2/c1-12(2)10-17(11-13(3)4)16(19)20-15(18-17)14-8-6-5-7-9-14/h5-9,13H,1,10-11H2,2-4H3/t17-/m0/s1
InChIKeyFXURULUJZREDFC-KRWDZBQOSA-N
MW271.36 g/mol
LogP3.74
Rot. Bonds5

About (4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one

(4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one (PubChem CID 139252968) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one
PubChem CID139252968
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one
SMILESC=C(C)C[C@@]1(CC(C)C)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C17H21NO2/c1-12(2)10-17(11-13(3)4)16(19)20-15(18-17)14-8-6-5-7-9-14/h5-9,13H,1,10-11H2,2-4H3/t17-/m0/s1
InChIKeyFXURULUJZREDFC-KRWDZBQOSA-N
XLogP3.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-2-phenyl-2-oxazoline-5-one
CID 495826
Azlactone
CID 65073
4-Isopropylidene-2-phenyl-5(4H)-oxazole
CID 225481
2-phenyl-4-(1-phenylethylidene)-1,3-oxazol-5(4H)-one
CID 5384655
Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
CID 11074512
4-(2,6-Dimethylpyran-4-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 766247
4-Isopropyl-2-phenyl-2-oxazoline-5-one
CID 339098
Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 3609401
AC1Ntnke
CID 5384656
(1R,3R)-1,5-Diphenyl-6-oxa-4-aza-spiro[2.4]hept-4-en-7-one
CID 12331930
4-Benzyl-2-phenyl-2-oxazolin-5-one
CID 2756650
6-Phenyl-5-oxa-7-azaspiro[2.4]hept-6-en-4-one
CID 504604

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one (CID 139252968) is (4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one is C=C(C)C[C@@]1(CC(C)C)N=C(c2ccccc2)OC1=O.
What is the InChIKey of (4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one?
The InChIKey is FXURULUJZREDFC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12(2)10-17(11-13(3)4)16(19)20-15(18-17)14-8-6-5-7-9-14/h5-9,13H,1,10-11H2,2-4H3/t17-/m0/s1.
What are the key properties of (4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one?
(4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one has a molecular weight of 271.36 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 139252968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).