5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxyphenanthridin-6-one

C21H19F6NO3 — CID 54586082

IUPAC5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxyphenanthridin-6-one
SMILESCCCCn1c(=O)c2c(OC)cccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C21H19F6NO3/c1-3-4-10-28-15-9-8-12(19(30,20(22,23)24)21(25,26)27)11-14(15)13-6-5-7-16(31-2)17(13)18(28)29/h5-9,11,30H,3-4,10H2,1-2H3
InChIKeyMCJLQQDKOZPAHG-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)-7-methoxyphenanthridin-6-one

5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxyphenanthridin-6-one (PubChem CID 54586082) 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)-7-methoxyphenanthridin-6-one.

Molecular Properties

Compound Name5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxyphenanthridin-6-one
PubChem CID54586082
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)-7-methoxyphenanthridin-6-one
SMILESCCCCn1c(=O)c2c(OC)cccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C21H19F6NO3/c1-3-4-10-28-15-9-8-12(19(30,20(22,23)24)21(25,26)27)11-14(15)13-6-5-7-16(31-2)17(13)18(28)29/h5-9,11,30H,3-4,10H2,1-2H3
InChIKeyMCJLQQDKOZPAHG-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)-7-methoxyphenanthridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxyphenanthridin-6-one?
The IUPAC name of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxyphenanthridin-6-one (CID 54586082) is 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxyphenanthridin-6-one.
What is the SMILES notation for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxyphenanthridin-6-one?
The canonical SMILES for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxyphenanthridin-6-one is CCCCn1c(=O)c2c(OC)cccc2c2cc(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)-7-methoxyphenanthridin-6-one?
The InChIKey is MCJLQQDKOZPAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO3/c1-3-4-10-28-15-9-8-12(19(30,20(22,23)24)21(25,26)27)11-14(15)13-6-5-7-16(31-2)17(13)18(28)29/h5-9,11,30H,3-4,10H2,1-2H3.
What are the key properties of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxyphenanthridin-6-one?
5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-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)-7-methoxyphenanthridin-6-one is sourced from PubChem (CID 54586082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).