4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one

C21H17F6NO4 — CID 52920924

IUPAC4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one
SMILESCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c3c(c21)OCO3
InChIInChI=1S/C21H17F6NO4/c1-2-3-8-28-15-13(11-6-4-5-7-12(11)18(28)29)9-14(16-17(15)32-10-31-16)19(30,20(22,23)24)21(25,26)27/h4-7,9,30H,2-3,8,10H2,1H3
InChIKeyZXJODVSHXJLGQG-UHFFFAOYSA-N
MW461.36 g/mol
LogP5.00
Rot. Bonds4

About 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one

4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one (PubChem CID 52920924) has the molecular formula C21H17F6NO4 and a molecular weight of 461.36 g/mol. Its IUPAC name is 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one.

Molecular Properties

Compound Name4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one
PubChem CID52920924
Molecular FormulaC21H17F6NO4
Molecular Weight461.36 g/mol
Exact Mass461.11
IUPAC Name4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one
SMILESCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c3c(c21)OCO3
InChIInChI=1S/C21H17F6NO4/c1-2-3-8-28-15-13(11-6-4-5-7-12(11)18(28)29)9-14(16-17(15)32-10-31-16)19(30,20(22,23)24)21(25,26)27/h4-7,9,30H,2-3,8,10H2,1H3
InChIKeyZXJODVSHXJLGQG-UHFFFAOYSA-N
XLogP5.00
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-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 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one?
The IUPAC name of 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one (CID 52920924) is 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one.
What is the SMILES notation for 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one?
The canonical SMILES for 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one is CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c3c(c21)OCO3.
What is the InChIKey of 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one?
The InChIKey is ZXJODVSHXJLGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6NO4/c1-2-3-8-28-15-13(11-6-4-5-7-12(11)18(28)29)9-14(16-17(15)32-10-31-16)19(30,20(22,23)24)21(25,26)27/h4-7,9,30H,2-3,8,10H2,1H3.
What are the key properties of 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one?
4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one has a molecular weight of 461.36 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-c]phenanthridin-5-one is sourced from PubChem (CID 52920924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).