5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one

C21H17F6NO4 — CID 54582229

IUPAC5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESCCCCn1c(=O)c2cc3c(cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)OCO3
InChIInChI=1S/C21H17F6NO4/c1-2-3-6-28-15-5-4-11(19(30,20(22,23)24)21(25,26)27)7-13(15)12-8-16-17(32-10-31-16)9-14(12)18(28)29/h4-5,7-9,30H,2-3,6,10H2,1H3
InChIKeyABBDVHWEHHPSLE-UHFFFAOYSA-N
MW461.36 g/mol
LogP5.00
Rot. Bonds4

About 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one

5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one (PubChem CID 54582229) has the molecular formula C21H17F6NO4 and a molecular weight of 461.36 g/mol. Its IUPAC name is 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one.

Molecular Properties

Compound Name5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one
PubChem CID54582229
Molecular FormulaC21H17F6NO4
Molecular Weight461.36 g/mol
Exact Mass461.11
IUPAC Name5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESCCCCn1c(=O)c2cc3c(cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)OCO3
InChIInChI=1S/C21H17F6NO4/c1-2-3-6-28-15-5-4-11(19(30,20(22,23)24)21(25,26)27)7-13(15)12-8-16-17(32-10-31-16)9-14(12)18(28)29/h4-5,7-9,30H,2-3,6,10H2,1H3
InChIKeyABBDVHWEHHPSLE-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The IUPAC name of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one (CID 54582229) is 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one.
What is the SMILES notation for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The canonical SMILES for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one is CCCCn1c(=O)c2cc3c(cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)OCO3.
What is the InChIKey of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The InChIKey is ABBDVHWEHHPSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6NO4/c1-2-3-6-28-15-5-4-11(19(30,20(22,23)24)21(25,26)27)7-13(15)12-8-16-17(32-10-31-16)9-14(12)18(28)29/h4-5,7-9,30H,2-3,6,10H2,1H3.
What are the key properties of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-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 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one is sourced from PubChem (CID 54582229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).