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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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).