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

C26H30N2O4 — CID 135539996

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

3-[3-butylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135539996) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[3-butylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

• Compound Name: 3-[3-butylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
• PubChem CID: 135539996
• Molecular Formula: C26H30N2O4
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.22
• IUPAC Name: 3-[3-butylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
• SMILES: CCCC/N=C(\CCc1noc2c1C(=O)CC(c1ccccc1)C2)C1=C(O)CCCC1=O
• InChI: InChI=1S/C26H30N2O4/c1-2-3-14-27-19(25-21(29)10-7-11-22(25)30)12-13-20-26-23(31)15-18(16-24(26)32-28-20)17-8-5-4-6-9-17/h4-6,8-9,18,29H,2-3,7,10-16H2,1H3/b27-19+
• InChIKey: IMJFIPKSRBEPOE-ZXVVBBHZSA-N
• XLogP: 5.33
• TPSA: 92.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-butylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135539996) is 3-[3-butylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

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

The canonical SMILES for 3-[3-butylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is CCCC/N=C(\CCc1noc2c1C(=O)CC(c1ccccc1)C2)C1=C(O)CCCC1=O.

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

The InChIKey is IMJFIPKSRBEPOE-ZXVVBBHZSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-2-3-14-27-19(25-21(29)10-7-11-22(25)30)12-13-20-26-23(31)15-18(16-24(26)32-28-20)17-8-5-4-6-9-17/h4-6,8-9,18,29H,2-3,7,10-16H2,1H3/b27-19+.

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

3-[3-butylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 434.54 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-butylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135539996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).