5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,8-trimethoxyphenanthridin-6-one

C23H23F6NO5 — CID 54584174

IUPAC5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,8-trimethoxyphenanthridin-6-one
SMILESCCCCn1c(=O)c2cc(OC)ccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(OC)c(OC)c21
InChIInChI=1S/C23H23F6NO5/c1-5-6-9-30-17-14(13-8-7-12(33-2)10-15(13)20(30)31)11-16(18(34-3)19(17)35-4)21(32,22(24,25)26)23(27,28)29/h7-8,10-11,32H,5-6,9H2,1-4H3
InChIKeyKAQNQZMFWQONGS-UHFFFAOYSA-N
MW507.43 g/mol
LogP5.29
Rot. Bonds7

About 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,8-trimethoxyphenanthridin-6-one

5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,8-trimethoxyphenanthridin-6-one (PubChem CID 54584174) has the molecular formula C23H23F6NO5 and a molecular weight of 507.43 g/mol. Its IUPAC name is 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,8-trimethoxyphenanthridin-6-one.

Molecular Properties

Compound Name5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,8-trimethoxyphenanthridin-6-one
PubChem CID54584174
Molecular FormulaC23H23F6NO5
Molecular Weight507.43 g/mol
Exact Mass507.15
IUPAC Name5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,8-trimethoxyphenanthridin-6-one
SMILESCCCCn1c(=O)c2cc(OC)ccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(OC)c(OC)c21
InChIInChI=1S/C23H23F6NO5/c1-5-6-9-30-17-14(13-8-7-12(33-2)10-15(13)20(30)31)11-16(18(34-3)19(17)35-4)21(32,22(24,25)26)23(27,28)29/h7-8,10-11,32H,5-6,9H2,1-4H3
InChIKeyKAQNQZMFWQONGS-UHFFFAOYSA-N
XLogP5.29
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3,4,8-trimethoxyphenanthridin-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)-3,4,8-trimethoxyphenanthridin-6-one?
The IUPAC name of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,8-trimethoxyphenanthridin-6-one (CID 54584174) is 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,8-trimethoxyphenanthridin-6-one.
What is the SMILES notation for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,8-trimethoxyphenanthridin-6-one?
The canonical SMILES for 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,8-trimethoxyphenanthridin-6-one is CCCCn1c(=O)c2cc(OC)ccc2c2cc(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)-3,4,8-trimethoxyphenanthridin-6-one?
The InChIKey is KAQNQZMFWQONGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6NO5/c1-5-6-9-30-17-14(13-8-7-12(33-2)10-15(13)20(30)31)11-16(18(34-3)19(17)35-4)21(32,22(24,25)26)23(27,28)29/h7-8,10-11,32H,5-6,9H2,1-4H3.
What are the key properties of 5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,8-trimethoxyphenanthridin-6-one?
5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4,8-trimethoxyphenanthridin-6-one has a molecular weight of 507.43 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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)-3,4,8-trimethoxyphenanthridin-6-one is sourced from PubChem (CID 54584174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).