5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one

C21H19F6NO3 — CID 54582228

IUPAC5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one
SMILESCCCCn1c(=O)c2ccc(OC)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C21H19F6NO3/c1-3-4-9-28-17-8-5-12(19(30,20(22,23)24)21(25,26)27)10-16(17)15-11-13(31-2)6-7-14(15)18(28)29/h5-8,10-11,30H,3-4,9H2,1-2H3
InChIKeyCJZOGPPJNQBBJJ-UHFFFAOYSA-N
MW447.38 g/mol
LogP5.28
Rot. Bonds5

About 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one

5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one (PubChem CID 54582228) has the molecular formula C21H19F6NO3 and a molecular weight of 447.38 g/mol. Its IUPAC name is 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one.

Molecular Properties

Compound Name5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one
PubChem CID54582228
Molecular FormulaC21H19F6NO3
Molecular Weight447.38 g/mol
Exact Mass447.13
IUPAC Name5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one
SMILESCCCCn1c(=O)c2ccc(OC)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C21H19F6NO3/c1-3-4-9-28-17-8-5-12(19(30,20(22,23)24)21(25,26)27)10-16(17)15-11-13(31-2)6-7-14(15)18(28)29/h5-8,10-11,30H,3-4,9H2,1-2H3
InChIKeyCJZOGPPJNQBBJJ-UHFFFAOYSA-N
XLogP5.28
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one with MolForge

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Related Compounds

5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one
CID 166855781
5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,8-dimethoxyphenanthridin-6-one
CID 52920926
3-butoxy-1-butyl-4,7-dimethoxyquinolin-2-one
CID 139718108
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(2,2,2-trifluoroethyl)phenanthridin-6-one
CID 25132504
9-butyl-3-methoxycarbazole
CID 132503458
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(naphthalen-2-ylmethyl)phenanthridin-6-one
CID 54586084
7-methoxy-9-pentylcarbazole-3-carboxylic acid
CID 66739603
4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one
CID 139717994
3-butoxy-4-hydroxy-7-methoxy-1-methylquinolin-2-one
CID 139717157
1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one
CID 139717146
2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866
6-heptyl-9-methoxyindolo[3,2-b]quinoxaline
CID 3449357

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one?
The IUPAC name of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one (CID 54582228) is 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one.
What is the SMILES notation for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one?
The canonical SMILES for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one is CCCCn1c(=O)c2ccc(OC)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one?
The InChIKey is CJZOGPPJNQBBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO3/c1-3-4-9-28-17-8-5-12(19(30,20(22,23)24)21(25,26)27)10-16(17)15-11-13(31-2)6-7-14(15)18(28)29/h5-8,10-11,30H,3-4,9H2,1-2H3.
What are the key properties of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one?
5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one has a molecular weight of 447.38 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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)-9-methoxyphenanthridin-6-one is sourced from PubChem (CID 54582228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).