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

C34H32N2O4 — CID 135540275

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

3-[3-(4,4-dimethyl-2-naphthalen-2-ylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135540275) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is 3-[3-(4,4-dimethyl-2-naphthalen-2-ylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

• Compound Name: 3-[3-(4,4-dimethyl-2-naphthalen-2-ylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
• PubChem CID: 135540275
• Molecular Formula: C34H32N2O4
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.24
• IUPAC Name: 3-[3-(4,4-dimethyl-2-naphthalen-2-ylimino-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/c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C34H32N2O4/c1-34(2)19-27(35-25-13-12-22-10-6-7-11-23(22)16-25)32(30(39)20-34)28(37)15-14-26-33-29(38)17-24(18-31(33)40-36-26)21-8-4-3-5-9-21/h3-13,16,24,37H,14-15,17-20H2,1-2H3/b32-28?,35-27+
• InChIKey: SODXZUCIOVINGZ-VCHFCMGJSA-N
• XLogP: 7.65
• TPSA: 92.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	7.65
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-(4,4-dimethyl-2-naphthalen-2-ylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The IUPAC name of 3-[3-(4,4-dimethyl-2-naphthalen-2-ylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135540275) is 3-[3-(4,4-dimethyl-2-naphthalen-2-ylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

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

The canonical SMILES for 3-[3-(4,4-dimethyl-2-naphthalen-2-ylimino-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/c2ccc3ccccc3c2)C1.

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

The InChIKey is SODXZUCIOVINGZ-VCHFCMGJSA-N. The full InChI is InChI=1S/C34H32N2O4/c1-34(2)19-27(35-25-13-12-22-10-6-7-11-23(22)16-25)32(30(39)20-34)28(37)15-14-26-33-29(38)17-24(18-31(33)40-36-26)21-8-4-3-5-9-21/h3-13,16,24,37H,14-15,17-20H2,1-2H3/b32-28?,35-27+.

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

3-[3-(4,4-dimethyl-2-naphthalen-2-ylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 532.64 g/mol, XLogP of 7.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4,4-dimethyl-2-naphthalen-2-ylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).