8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile

C26H25F3N2O4 — CID 134375489

About 8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile

8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 134375489) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile
• PubChem CID: 134375489
• Molecular Formula: C26H25F3N2O4
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.18
• IUPAC Name: 8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile
• SMILES: CC(C)(O)OCCCOc1ccc2c(c1)C(C)(C)c1[nH]c3c(C(F)(F)F)c(C#N)ccc3c1C2=O
• InChI: InChI=1S/C26H25F3N2O4/c1-24(2)18-12-15(34-10-5-11-35-25(3,4)33)7-9-16(18)22(32)19-17-8-6-14(13-30)20(26(27,28)29)21(17)31-23(19)24/h6-9,12,31,33H,5,10-11H2,1-4H3
• InChIKey: YWZHBYFUZHWDAS-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 95.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile?

The IUPAC name of 8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile (CID 134375489) is 8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile.

What is the SMILES notation for 8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile?

The canonical SMILES for 8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile is CC(C)(O)OCCCOc1ccc2c(c1)C(C)(C)c1[nH]c3c(C(F)(F)F)c(C#N)ccc3c1C2=O.

What is the InChIKey of 8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile?

The InChIKey is YWZHBYFUZHWDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-24(2)18-12-15(34-10-5-11-35-25(3,4)33)7-9-16(18)22(32)19-17-8-6-14(13-30)20(26(27,28)29)21(17)31-23(19)24/h6-9,12,31,33H,5,10-11H2,1-4H3.

What are the key properties of 8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile?

8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 486.49 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-4-(trifluoromethyl)-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 134375489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).