3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one

C30H29BrN2O4 — CID 135540270

About 3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one

3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135540270) has the molecular formula C30H29BrN2O4 and a molecular weight of 561.48 g/mol. Its IUPAC name is 3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

• Compound Name: 3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
• PubChem CID: 135540270
• Molecular Formula: C30H29BrN2O4
• Molecular Weight: 561.48 g/mol
• Exact Mass: 560.13
• IUPAC Name: 3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
• SMILES: CC1(C)CC(=O)C(=C(O)CCc2noc3c2C(=O)CC(c2ccccc2)C3)/C(=N/c2ccc(Br)cc2)C1
• InChI: InChI=1S/C30H29BrN2O4/c1-30(2)16-23(32-21-10-8-20(31)9-11-21)28(26(36)17-30)24(34)13-12-22-29-25(35)14-19(15-27(29)37-33-22)18-6-4-3-5-7-18/h3-11,19,34H,12-17H2,1-2H3/b28-24?,32-23+
• InChIKey: DLVOVQOJWGQUAF-DUBASTNISA-N
• XLogP: 7.26
• TPSA: 92.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The IUPAC name of 3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135540270) is 3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

What is the SMILES notation for 3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The canonical SMILES for 3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is CC1(C)CC(=O)C(=C(O)CCc2noc3c2C(=O)CC(c2ccccc2)C3)/C(=N/c2ccc(Br)cc2)C1.

What is the InChIKey of 3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The InChIKey is DLVOVQOJWGQUAF-DUBASTNISA-N. The full InChI is InChI=1S/C30H29BrN2O4/c1-30(2)16-23(32-21-10-8-20(31)9-11-21)28(26(36)17-30)24(34)13-12-22-29-25(35)14-19(15-27(29)37-33-22)18-6-4-3-5-7-18/h3-11,19,34H,12-17H2,1-2H3/b28-24?,32-23+.

What are the key properties of 3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 561.48 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).