4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one

C12H10ClNO3 — CID 13223327

IUPAC4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one
SMILESCCC(=O)C1(Cl)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C12H10ClNO3/c1-2-9(15)12(13)11(16)17-10(14-12)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyGLYDJMLVZRSYGR-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.90
Rot. Bonds3

About 4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one

4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one (PubChem CID 13223327) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one
PubChem CID13223327
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one
SMILESCCC(=O)C1(Cl)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C12H10ClNO3/c1-2-9(15)12(13)11(16)17-10(14-12)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyGLYDJMLVZRSYGR-UHFFFAOYSA-N
XLogP1.90
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluoroprop-2-enyl)-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 101412232
(4S)-4-methyl-4-(3-methylbut-2-enyl)-2-phenyl-1,3-oxazol-5-one
CID 100997260
(4S)-4-methyl-2-phenyl-4-[(Z)-3-phenylbut-2-enyl]-1,3-oxazol-5-one
CID 100997269
2-methylpropyl (4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazole-4-carboxylate
CID 102179165
3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile
CID 13177925
4-[2-(2-hydroxyphenyl)ethyl]-2-phenyl-4-propan-2-yl-1,3-oxazol-5-one
CID 54562596
O-[(4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl] ethanethioate
CID 45123250
4-methyl-4-[(E)-5-methyl-3-phenylhex-2-enyl]-2-phenyl-1,3-oxazol-5-one
CID 100943366
(4R)-4-benzyl-2-phenyl-4-[(1S)-4,4,4-trichloro-3-oxo-1-phenylbutyl]-1,3-oxazol-5-one
CID 122221427
methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate
CID 122221428
(4R)-4-benzyl-2-(4-bromophenyl)-4-methyl-1,3-oxazol-5-one
CID 165350179
4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one
CID 102232575

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one?
The IUPAC name of 4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one (CID 13223327) is 4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one?
The canonical SMILES for 4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one is CCC(=O)C1(Cl)N=C(c2ccccc2)OC1=O.
What is the InChIKey of 4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one?
The InChIKey is GLYDJMLVZRSYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-2-9(15)12(13)11(16)17-10(14-12)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of 4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one?
4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one has a molecular weight of 251.67 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one is sourced from PubChem (CID 13223327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).