5-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one

C23H28FNO2 — CID 166025802

IUPAC5-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one
SMILESCCCCC(CCCC)Cn1c(=O)c2c(O)ccc(F)c2c2ccccc21
InChIInChI=1S/C23H28FNO2/c1-3-5-9-16(10-6-4-2)15-25-19-12-8-7-11-17(19)21-18(24)13-14-20(26)22(21)23(25)27/h7-8,11-14,16,26H,3-6,9-10,15H2,1-2H3
InChIKeyCJGGUVJFEQHOPE-UHFFFAOYSA-N
MW369.48 g/mol
LogP6.00
Rot. Bonds8

About 5-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one

5-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one (PubChem CID 166025802) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 5-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one.

Molecular Properties

Compound Name5-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one
PubChem CID166025802
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name5-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one
SMILESCCCCC(CCCC)Cn1c(=O)c2c(O)ccc(F)c2c2ccccc21
InChIInChI=1S/C23H28FNO2/c1-3-5-9-16(10-6-4-2)15-25-19-12-8-7-11-17(19)21-18(24)13-14-20(26)22(21)23(25)27/h7-8,11-14,16,26H,3-6,9-10,15H2,1-2H3
InChIKeyCJGGUVJFEQHOPE-UHFFFAOYSA-N
XLogP6.00
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one?
The IUPAC name of 5-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one (CID 166025802) is 5-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one.
What is the SMILES notation for 5-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one?
The canonical SMILES for 5-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one is CCCCC(CCCC)Cn1c(=O)c2c(O)ccc(F)c2c2ccccc21.
What is the InChIKey of 5-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one?
The InChIKey is CJGGUVJFEQHOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-3-5-9-16(10-6-4-2)15-25-19-12-8-7-11-17(19)21-18(24)13-14-20(26)22(21)23(25)27/h7-8,11-14,16,26H,3-6,9-10,15H2,1-2H3.
What are the key properties of 5-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one?
5-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one has a molecular weight of 369.48 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butylhexyl)-10-fluoro-7-hydroxyphenanthridin-6-one is sourced from PubChem (CID 166025802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).