4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione

C16H15NO3 — CID 653689

IUPAC4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione
SMILESCc1cc(C2C(=O)CC(=O)CC2c2ccccc2)on1
InChIInChI=1S/C16H15NO3/c1-10-7-15(20-17-10)16-13(8-12(18)9-14(16)19)11-5-3-2-4-6-11/h2-7,13,16H,8-9H2,1H3
InChIKeyGZGDWGHQWNZRJL-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.78
Rot. Bonds2

About 4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione

4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione (PubChem CID 653689) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione
PubChem CID653689
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione
SMILESCc1cc(C2C(=O)CC(=O)CC2c2ccccc2)on1
InChIInChI=1S/C16H15NO3/c1-10-7-15(20-17-10)16-13(8-12(18)9-14(16)19)11-5-3-2-4-6-11/h2-7,13,16H,8-9H2,1H3
InChIKeyGZGDWGHQWNZRJL-UHFFFAOYSA-N
XLogP2.78
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.78
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-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione?
The IUPAC name of 4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione (CID 653689) is 4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for 4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione?
The canonical SMILES for 4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione is Cc1cc(C2C(=O)CC(=O)CC2c2ccccc2)on1.
What is the InChIKey of 4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione?
The InChIKey is GZGDWGHQWNZRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10-7-15(20-17-10)16-13(8-12(18)9-14(16)19)11-5-3-2-4-6-11/h2-7,13,16H,8-9H2,1H3.
What are the key properties of 4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione?
4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 653689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).