5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one

C23H23F6NO5 — CID 166855781

IUPAC5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one
SMILESCCCCn1c(=O)c2ccc(OC(CO)CO)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C23H23F6NO5/c1-2-3-8-30-19-7-4-13(21(34,22(24,25)26)23(27,28)29)9-18(19)17-10-14(35-15(11-31)12-32)5-6-16(17)20(30)33/h4-7,9-10,15,31-32,34H,2-3,8,11-12H2,1H3
InChIKeyUYLASFPPKTXKIK-UHFFFAOYSA-N
MW507.43 g/mol
LogP4.00
Rot. Bonds8

About 5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one

5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one (PubChem CID 166855781) has the molecular formula C23H23F6NO5 and a molecular weight of 507.43 g/mol. Its IUPAC name is 5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one.

Molecular Properties

Compound Name5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one
PubChem CID166855781
Molecular FormulaC23H23F6NO5
Molecular Weight507.43 g/mol
Exact Mass507.15
IUPAC Name5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one
SMILESCCCCn1c(=O)c2ccc(OC(CO)CO)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C23H23F6NO5/c1-2-3-8-30-19-7-4-13(21(34,22(24,25)26)23(27,28)29)9-18(19)17-10-14(35-15(11-31)12-32)5-6-16(17)20(30)33/h4-7,9-10,15,31-32,34H,2-3,8,11-12H2,1H3
InChIKeyUYLASFPPKTXKIK-UHFFFAOYSA-N
XLogP4.00
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one?
The IUPAC name of 5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one (CID 166855781) is 5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one.
What is the SMILES notation for 5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one?
The canonical SMILES for 5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one is CCCCn1c(=O)c2ccc(OC(CO)CO)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one?
The InChIKey is UYLASFPPKTXKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6NO5/c1-2-3-8-30-19-7-4-13(21(34,22(24,25)26)23(27,28)29)9-18(19)17-10-14(35-15(11-31)12-32)5-6-16(17)20(30)33/h4-7,9-10,15,31-32,34H,2-3,8,11-12H2,1H3.
What are the key properties of 5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one?
5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one has a molecular weight of 507.43 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-9-(1,3-dihydroxypropan-2-yloxy)-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthridin-6-one is sourced from PubChem (CID 166855781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).