2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone

C27H17F6NO4S — CID 134157879

About 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone

2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone (PubChem CID 134157879) has the molecular formula C27H17F6NO4S and a molecular weight of 565.49 g/mol. Its IUPAC name is 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone.

Molecular Properties

• Compound Name: 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone
• PubChem CID: 134157879
• Molecular Formula: C27H17F6NO4S
• Molecular Weight: 565.49 g/mol
• Exact Mass: 565.08
• IUPAC Name: 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone
• SMILES: O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)N1c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C27H17F6NO4S/c28-26(29,30)25(37,27(31,32)33)18-12-15-9-10-17(11-16(15)13-21(18)35)38-14-24(36)34-19-5-1-3-7-22(19)39-23-8-4-2-6-20(23)34/h1-13,35,37H,14H2
• InChIKey: VHRWHERHGHJJJL-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.49
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone?

The IUPAC name of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone (CID 134157879) is 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone.

What is the SMILES notation for 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone?

The canonical SMILES for 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone is O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)N1c2ccccc2Sc2ccccc21.

What is the InChIKey of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone?

The InChIKey is VHRWHERHGHJJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F6NO4S/c28-26(29,30)25(37,27(31,32)33)18-12-15-9-10-17(11-16(15)13-21(18)35)38-14-24(36)34-19-5-1-3-7-22(19)39-23-8-4-2-6-20(23)34/h1-13,35,37H,14H2.

What are the key properties of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone?

2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone has a molecular weight of 565.49 g/mol, XLogP of 7.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 134157879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).