3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

C26H34N2O4 — CID 174599216

About 3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (PubChem CID 174599216) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
• PubChem CID: 174599216
• Molecular Formula: C26H34N2O4
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.25
• IUPAC Name: 3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
• SMILES: CCO/N=C(\CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O.c1cc(C2CC2)no1
• InChI: InChI=1S/C20H27NO3.C6H7NO/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5;1-2-5(1)6-3-4-8-7-6/h8-9,15,22H,6-7,10-11H2,1-5H3;3-5H,1-2H2/b21-16+
• InChIKey: FUBQJWURUVQKEX-JEBHESKQSA-N
• XLogP: 6.22
• TPSA: 84.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?

The IUPAC name of 3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (CID 174599216) is 3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

What is the SMILES notation for 3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?

The canonical SMILES for 3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is CCO/N=C(\CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O.c1cc(C2CC2)no1.

What is the InChIKey of 3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?

The InChIKey is FUBQJWURUVQKEX-JEBHESKQSA-N. The full InChI is InChI=1S/C20H27NO3.C6H7NO/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5;1-2-5(1)6-3-4-8-7-6/h8-9,15,22H,6-7,10-11H2,1-5H3;3-5H,1-2H2/b21-16+;.

What are the key properties of 3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?

3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one has a molecular weight of 438.57 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 174599216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).