3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

C24H25N3O6 — CID 135627358

About 3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 135627358) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

• Compound Name: 3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
• PubChem CID: 135627358
• Molecular Formula: C24H25N3O6
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.17
• IUPAC Name: 3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
• SMILES: CC1(C)CC(=O)c2c(CC/C(O)=C3/C(=O)CCC/C3=N\c3ccc([N+](=O)[O-])cc3)noc2C1
• InChI: InChI=1S/C24H25N3O6/c1-24(2)12-20(30)23-17(26-33-21(23)13-24)10-11-19(29)22-16(4-3-5-18(22)28)25-14-6-8-15(9-7-14)27(31)32/h6-9,29H,3-5,10-13H2,1-2H3/b22-19-,25-16+
• InChIKey: UWZPYHYVRIHROK-FSKHBIKESA-N
• XLogP: 5.01
• TPSA: 135.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?

The IUPAC name of 3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (CID 135627358) is 3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

What is the SMILES notation for 3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?

The canonical SMILES for 3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is CC1(C)CC(=O)c2c(CC/C(O)=C3/C(=O)CCC/C3=N\c3ccc([N+](=O)[O-])cc3)noc2C1.

What is the InChIKey of 3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?

The InChIKey is UWZPYHYVRIHROK-FSKHBIKESA-N. The full InChI is InChI=1S/C24H25N3O6/c1-24(2)12-20(30)23-17(26-33-21(23)13-24)10-11-19(29)22-16(4-3-5-18(22)28)25-14-6-8-15(9-7-14)27(31)32/h6-9,29H,3-5,10-13H2,1-2H3/b22-19-,25-16+.

What are the key properties of 3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?

3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 451.48 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 135627358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).