(4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one

C21H21NO3 — CID 134951336

IUPAC(4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one
SMILESCCC(=O)CC[C@@]1(Cc2ccccc2)C(=O)ON=C1c1ccccc1
InChIInChI=1S/C21H21NO3/c1-2-18(23)13-14-21(15-16-9-5-3-6-10-16)19(22-25-20(21)24)17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3/t21-/m0/s1
InChIKeyCDYNKUCVDSOVDH-NRFANRHFSA-N
MW335.40 g/mol
LogP3.94
Rot. Bonds7

About (4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one

(4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one (PubChem CID 134951336) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one
PubChem CID134951336
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one
SMILESCCC(=O)CC[C@@]1(Cc2ccccc2)C(=O)ON=C1c1ccccc1
InChIInChI=1S/C21H21NO3/c1-2-18(23)13-14-21(15-16-9-5-3-6-10-16)19(22-25-20(21)24)17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3/t21-/m0/s1
InChIKeyCDYNKUCVDSOVDH-NRFANRHFSA-N
XLogP3.94
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

4-Benzylidene-3-phenyl-4H-isoxazol-5-one
CID 900897
[(Z)-1-phenylethylideneamino] 2-phenylcyclopropane-1-carboxylate
CID 5372801
3-(4-methylphenyl)-4-(3-phenyl-2-propen-1-ylidene)-5(4H)-isoxazolone
CID 2263521
4-benzylidene-3-(4-methylphenyl)-5(4H)-isoxazolone
CID 1822894
3-Phenyl-4,4-dimethyl-isoxazol-5(4H)-one
CID 583156
5(4H)-isoxazolone, 4-methyl-3-phenyl-
CID 576161
3-(4-Methylphenyl)-5(4H)-isoxazolone
CID 600231
4-Fluoro-4-methyl-3-phenyl-1,2-oxazol-5-one
CID 176438625
4-Benzyl-4-fluoro-3-(4-methylphenyl)-1,2-oxazol-5-one
CID 176438627
4-Fluoro-3-phenyl-4-prop-2-enyl-1,2-oxazol-5-one
CID 176438632
(4R)-4-benzyl-4-fluoro-3-phenyl-1,2-oxazol-5-one
CID 176438810
(4R)-4-fluoro-4-methyl-3-phenyl-1,2-oxazol-5-one
CID 176438812

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one (CID 134951336) is (4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one is CCC(=O)CC[C@@]1(Cc2ccccc2)C(=O)ON=C1c1ccccc1.
What is the InChIKey of (4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one?
The InChIKey is CDYNKUCVDSOVDH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-18(23)13-14-21(15-16-9-5-3-6-10-16)19(22-25-20(21)24)17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3/t21-/m0/s1.
What are the key properties of (4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one?
(4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one has a molecular weight of 335.40 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-4-(3-oxopentyl)-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 134951336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).