5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6-one

C22H21F6NO4 — CID 52920925

About 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6-one

5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6-one (PubChem CID 52920925) has the molecular formula C22H21F6NO4 and a molecular weight of 477.40 g/mol. Its IUPAC name is 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6-one.

Molecular Properties

• Compound Name: 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6-one
• PubChem CID: 52920925
• Molecular Formula: C22H21F6NO4
• Molecular Weight: 477.40 g/mol
• Exact Mass: 477.14
• IUPAC Name: 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6-one
• SMILES: CCCCn1c(=O)c2cc(OC)ccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(OC)cc21
• InChI: InChI=1S/C22H21F6NO4/c1-4-5-8-29-17-11-18(33-3)16(20(31,21(23,24)25)22(26,27)28)10-14(17)13-7-6-12(32-2)9-15(13)19(29)30/h6-7,9-11,31H,4-5,8H2,1-3H3
• InChIKey: VPLUJEBEXYMJLL-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.40
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6-one?

The IUPAC name of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6-one (CID 52920925) is 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6-one.

What is the SMILES notation for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6-one?

The canonical SMILES for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6-one is CCCCn1c(=O)c2cc(OC)ccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(OC)cc21.

What is the InChIKey of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6-one?

The InChIKey is VPLUJEBEXYMJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO4/c1-4-5-8-29-17-11-18(33-3)16(20(31,21(23,24)25)22(26,27)28)10-14(17)13-7-6-12(32-2)9-15(13)19(29)30/h6-7,9-11,31H,4-5,8H2,1-3H3.

What are the key properties of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6-one?

5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6-one has a molecular weight of 477.40 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6-one is sourced from PubChem (CID 52920925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).