(4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one

C16H17NO2 — CID 134965797

IUPAC(4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one
SMILESC=C[C@H](/C=C/C)[C@]1(C)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C16H17NO2/c1-4-9-13(5-2)16(3)15(18)19-14(17-16)12-10-7-6-8-11-12/h4-11,13H,2H2,1,3H3/b9-4+/t13-,16+/m1/s1
InChIKeyZADBMTKDLTUHAX-XEUXXXKASA-N
MW255.32 g/mol
LogP3.13
Rot. Bonds4

About (4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one

(4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one (PubChem CID 134965797) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one
PubChem CID134965797
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one
SMILESC=C[C@H](/C=C/C)[C@]1(C)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C16H17NO2/c1-4-9-13(5-2)16(3)15(18)19-14(17-16)12-10-7-6-8-11-12/h4-11,13H,2H2,1,3H3/b9-4+/t13-,16+/m1/s1
InChIKeyZADBMTKDLTUHAX-XEUXXXKASA-N
XLogP3.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.13
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

Oxazolone
CID 1712094
4,4-Dimethyl-2-phenyl-2-oxazoline
CID 289239
4-Methyl-2-phenyl-2-oxazoline-5-one
CID 495826
Azlactone
CID 65073
(E)-4-(ethoxymethylene)-2-phenyloxazol-5(4H)-one
CID 1712093
4-Isopropylidene-2-phenyl-5(4H)-oxazole
CID 225481
Methyl (4S,5S)-dihydro-5-methyl-2-phenyl-4-oxazolecarboxylate
CID 719711
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-Benzal-2-phenyl-5-oxazolone
CID 136663
4-Isopropyl-2-phenyl-2-oxazoline-5-one
CID 339098

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one (CID 134965797) is (4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one is C=C[C@H](/C=C/C)[C@]1(C)N=C(c2ccccc2)OC1=O.
What is the InChIKey of (4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one?
The InChIKey is ZADBMTKDLTUHAX-XEUXXXKASA-N. The full InChI is InChI=1S/C16H17NO2/c1-4-9-13(5-2)16(3)15(18)19-14(17-16)12-10-7-6-8-11-12/h4-11,13H,2H2,1,3H3/b9-4+/t13-,16+/m1/s1.
What are the key properties of (4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one?
(4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one has a molecular weight of 255.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 134965797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).