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

C25H28N2O5 — CID 135540037

IUPAC3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCOc1ccc(/N=C2\CC(C)(C)CC(=O)C2=C(O)CCc2noc3c2C(=O)CCC3)cc1
InChIInChI=1S/C25H28N2O5/c1-25(2)13-18(26-15-7-9-16(31-3)10-8-15)23(21(30)14-25)20(29)12-11-17-24-19(28)5-4-6-22(24)32-27-17/h7-10,29H,4-6,11-14H2,1-3H3/b23-20?,26-18+
InChIKeyOWGLFHZADSMZLS-CJYRDUMUSA-N
MW436.51 g/mol
LogP5.11
Rot. Bonds5

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

3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135540037) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID135540037
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCOc1ccc(/N=C2\CC(C)(C)CC(=O)C2=C(O)CCc2noc3c2C(=O)CCC3)cc1
InChIInChI=1S/C25H28N2O5/c1-25(2)13-18(26-15-7-9-16(31-3)10-8-15)23(21(30)14-25)20(29)12-11-17-24-19(28)5-4-6-22(24)32-27-17/h7-10,29H,4-6,11-14H2,1-3H3/b23-20?,26-18+
InChIKeyOWGLFHZADSMZLS-CJYRDUMUSA-N
XLogP5.11
TPSA101.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135540037) is 3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is COc1ccc(/N=C2\CC(C)(C)CC(=O)C2=C(O)CCc2noc3c2C(=O)CCC3)cc1.
What is the InChIKey of 3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is OWGLFHZADSMZLS-CJYRDUMUSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-25(2)13-18(26-15-7-9-16(31-3)10-8-15)23(21(30)14-25)20(29)12-11-17-24-19(28)5-4-6-22(24)32-27-17/h7-10,29H,4-6,11-14H2,1-3H3/b23-20?,26-18+.
What are the key properties of 3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 436.51 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).