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

C25H25FN2O4 — CID 134376008

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

4-fluoro-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 134376008) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 4-fluoro-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 4-fluoro-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
• PubChem CID: 134376008
• Molecular Formula: C25H25FN2O4
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.18
• IUPAC Name: 4-fluoro-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
• SMILES: CC(C)(O)OCCCOc1ccc2c(c1)C(C)(C)c1[nH]c3c(F)c(C#N)ccc3c1C2=O
• InChI: InChI=1S/C25H25FN2O4/c1-24(2)18-12-15(31-10-5-11-32-25(3,4)30)7-9-16(18)22(29)19-17-8-6-14(13-27)20(26)21(17)28-23(19)24/h6-9,12,28,30H,5,10-11H2,1-4H3
• InChIKey: VYFQBJQAUMQGDD-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 95.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	4.56
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 4-fluoro-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?

The IUPAC name of 4-fluoro-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 134376008) is 4-fluoro-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

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

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

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

The InChIKey is VYFQBJQAUMQGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-24(2)18-12-15(31-10-5-11-32-25(3,4)30)7-9-16(18)22(29)19-17-8-6-14(13-27)20(26)21(17)28-23(19)24/h6-9,12,28,30H,5,10-11H2,1-4H3.

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

4-fluoro-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 436.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-8-[3-(2-hydroxypropan-2-yloxy)propoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 134376008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).