3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

C20H26N2O4 — CID 135539879

About 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135539879) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

• Compound Name: 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
• PubChem CID: 135539879
• Molecular Formula: C20H26N2O4
• Molecular Weight: 358.44 g/mol
• Exact Mass: 358.19
• IUPAC Name: 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
• SMILES: CCC(C)/N=C(\CCc1noc2c1C(=O)CCC2)C1=C(O)CCCC1=O
• InChI: InChI=1S/C20H26N2O4/c1-3-12(2)21-13(19-15(23)6-4-7-16(19)24)10-11-14-20-17(25)8-5-9-18(20)26-22-14/h12,23H,3-11H2,1-2H3/b21-13+
• InChIKey: JBZWREOJMKYBBM-FYJGNVAPSA-N
• XLogP: 3.93
• TPSA: 92.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.44
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The IUPAC name of 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135539879) is 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.

What is the SMILES notation for 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The canonical SMILES for 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is CCC(C)/N=C(\CCc1noc2c1C(=O)CCC2)C1=C(O)CCCC1=O.

What is the InChIKey of 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The InChIKey is JBZWREOJMKYBBM-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-12(2)21-13(19-15(23)6-4-7-16(19)24)10-11-14-20-17(25)8-5-9-18(20)26-22-14/h12,23H,3-11H2,1-2H3/b21-13+.

What are the key properties of 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?

3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 358.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135539879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).