5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethoxyphenanthridin-6-one

C22H21F6NO4 — CID 54584173

IUPAC5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethoxyphenanthridin-6-one
SMILESCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(OC)c(OC)c21
InChIInChI=1S/C22H21F6NO4/c1-4-5-10-29-16-14(12-8-6-7-9-13(12)19(29)30)11-15(17(32-2)18(16)33-3)20(31,21(23,24)25)22(26,27)28/h6-9,11,31H,4-5,10H2,1-3H3
InChIKeyPQNCNIIKDBBUCV-UHFFFAOYSA-N
MW477.40 g/mol
LogP5.28
Rot. Bonds6

About 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethoxyphenanthridin-6-one

5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethoxyphenanthridin-6-one (PubChem CID 54584173) 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)-3,4-dimethoxyphenanthridin-6-one.

Molecular Properties

Compound Name5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethoxyphenanthridin-6-one
PubChem CID54584173
Molecular FormulaC22H21F6NO4
Molecular Weight477.40 g/mol
Exact Mass477.14
IUPAC Name5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethoxyphenanthridin-6-one
SMILESCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(OC)c(OC)c21
InChIInChI=1S/C22H21F6NO4/c1-4-5-10-29-16-14(12-8-6-7-9-13(12)19(29)30)11-15(17(32-2)18(16)33-3)20(31,21(23,24)25)22(26,27)28/h6-9,11,31H,4-5,10H2,1-3H3
InChIKeyPQNCNIIKDBBUCV-UHFFFAOYSA-N
XLogP5.28
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 55.28
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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Related Compounds

4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-(1,3)dioxolo(4,5-c)phenanthridin-5(4H)-one
CID 52920923
4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-(1,3)dioxolo(4,5-c)phenanthridin-5(4H)-one
CID 52920924
5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6(5H)-one
CID 52920925
5-Butyl-4,8-dimethoxy-2-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenanthridin-6-one
CID 52920926
5-Butyl-3-methoxy-2-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenanthridin-6-one
CID 54582225
5-Butyl-4-methoxy-2-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenanthridin-6-one
CID 54582227
5-Butyl-8-methoxy-2-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenanthridin-6-one
CID 54584172
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methoxy-5H-phenanthridin-6-one
CID 145957768
5-Butyl-9-methoxy-2-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenanthridin-6-one
CID 54582228
5-Butyl-2-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 54582229
4-Butyl-12-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-bis[1,3]dioxolo[4,5-c:4',5'-j]phenanthridin-5(4H)-one
CID 54583198
5-Butyl-3,4,8-trimethoxy-2-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenanthridin-6-one
CID 54584174

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethoxyphenanthridin-6-one?
The IUPAC name of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethoxyphenanthridin-6-one (CID 54584173) is 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethoxyphenanthridin-6-one.
What is the SMILES notation for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethoxyphenanthridin-6-one?
The canonical SMILES for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethoxyphenanthridin-6-one is CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(OC)c(OC)c21.
What is the InChIKey of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethoxyphenanthridin-6-one?
The InChIKey is PQNCNIIKDBBUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO4/c1-4-5-10-29-16-14(12-8-6-7-9-13(12)19(29)30)11-15(17(32-2)18(16)33-3)20(31,21(23,24)25)22(26,27)28/h6-9,11,31H,4-5,10H2,1-3H3.
What are the key properties of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethoxyphenanthridin-6-one?
5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-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)-3,4-dimethoxyphenanthridin-6-one is sourced from PubChem (CID 54584173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).