4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one

C16H17NO3 — CID 90917262

IUPAC4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=NC1C(=O)C1CCCCC1
InChIInChI=1S/C16H17NO3/c18-14(11-7-3-1-4-8-11)13-16(19)20-15(17-13)12-9-5-2-6-10-12/h2,5-6,9-11,13H,1,3-4,7-8H2
InChIKeyBVICHVJUABSWIR-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.51
Rot. Bonds3

About 4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one

4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one (PubChem CID 90917262) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one
PubChem CID90917262
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=NC1C(=O)C1CCCCC1
InChIInChI=1S/C16H17NO3/c18-14(11-7-3-1-4-8-11)13-16(19)20-15(17-13)12-9-5-2-6-10-12/h2,5-6,9-11,13H,1,3-4,7-8H2
InChIKeyBVICHVJUABSWIR-UHFFFAOYSA-N
XLogP2.51
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one?
The IUPAC name of 4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one (CID 90917262) is 4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=NC1C(=O)C1CCCCC1.
What is the InChIKey of 4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one?
The InChIKey is BVICHVJUABSWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-14(11-7-3-1-4-8-11)13-16(19)20-15(17-13)12-9-5-2-6-10-12/h2,5-6,9-11,13H,1,3-4,7-8H2.
What are the key properties of 4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one?
4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one has a molecular weight of 271.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one is sourced from PubChem (CID 90917262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).