12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione

C27H24O4 — CID 102197257

About 12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione

12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione (PubChem CID 102197257) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione.

Molecular Properties

• Compound Name: 12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione
• PubChem CID: 102197257
• Molecular Formula: C27H24O4
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.17
• IUPAC Name: 12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione
• SMILES: Cc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc1C
• InChI: InChI=1S/C27H24O4/c1-14-9-10-16(11-15(14)2)21-22-19(28)12-27(3,4)13-20(22)31-26-23(21)24(29)17-7-5-6-8-18(17)25(26)30/h5-11,21H,12-13H2,1-4H3
• InChIKey: GLHKDSJRFIESJA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione?

The IUPAC name of 12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione (CID 102197257) is 12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione.

What is the SMILES notation for 12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione?

The canonical SMILES for 12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)c2ccccc2C3=O)cc1C.

What is the InChIKey of 12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione?

The InChIKey is GLHKDSJRFIESJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O4/c1-14-9-10-16(11-15(14)2)21-22-19(28)12-27(3,4)13-20(22)31-26-23(21)24(29)17-7-5-6-8-18(17)25(26)30/h5-11,21H,12-13H2,1-4H3.

What are the key properties of 12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione?

12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione has a molecular weight of 412.49 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3,4-dimethylphenyl)-3,3-dimethyl-4,12-dihydro-2H-benzo[b]xanthene-1,6,11-trione is sourced from PubChem (CID 102197257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).