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

C22H21F6NO4 — CID 54586083

IUPAC5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,4-dimethoxyphenanthridin-6-one
SMILESCCCCn1c(=O)c2ccccc2c2c(OC)c(C(O)(C(F)(F)F)C(F)(F)F)cc(OC)c21
InChIInChI=1S/C22H21F6NO4/c1-4-5-10-29-17-15(32-2)11-14(20(31,21(23,24)25)22(26,27)28)18(33-3)16(17)12-8-6-7-9-13(12)19(29)30/h6-9,11,31H,4-5,10H2,1-3H3
InChIKeyXKVLDWFYEAHZGK-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)-1,4-dimethoxyphenanthridin-6-one

5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,4-dimethoxyphenanthridin-6-one (PubChem CID 54586083) 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)-1,4-dimethoxyphenanthridin-6-one.

Molecular Properties

Compound Name5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,4-dimethoxyphenanthridin-6-one
PubChem CID54586083
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)-1,4-dimethoxyphenanthridin-6-one
SMILESCCCCn1c(=O)c2ccccc2c2c(OC)c(C(O)(C(F)(F)F)C(F)(F)F)cc(OC)c21
InChIInChI=1S/C22H21F6NO4/c1-4-5-10-29-17-15(32-2)11-14(20(31,21(23,24)25)22(26,27)28)18(33-3)16(17)12-8-6-7-9-13(12)19(29)30/h6-9,11,31H,4-5,10H2,1-3H3
InChIKeyXKVLDWFYEAHZGK-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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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,4-dimethoxyphenanthridin-6-one?
The IUPAC name of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,4-dimethoxyphenanthridin-6-one (CID 54586083) is 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,4-dimethoxyphenanthridin-6-one.
What is the SMILES notation for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,4-dimethoxyphenanthridin-6-one?
The canonical SMILES for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,4-dimethoxyphenanthridin-6-one is CCCCn1c(=O)c2ccccc2c2c(OC)c(C(O)(C(F)(F)F)C(F)(F)F)cc(OC)c21.
What is the InChIKey of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,4-dimethoxyphenanthridin-6-one?
The InChIKey is XKVLDWFYEAHZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO4/c1-4-5-10-29-17-15(32-2)11-14(20(31,21(23,24)25)22(26,27)28)18(33-3)16(17)12-8-6-7-9-13(12)19(29)30/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)-1,4-dimethoxyphenanthridin-6-one?
5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,4-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)-1,4-dimethoxyphenanthridin-6-one is sourced from PubChem (CID 54586083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).