5-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one

C23H26F3NO2 — CID 71105547

IUPAC5-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one
SMILESCCCCn1c(=O)c2ccccc2c2cc(C(C)(C)C(F)(F)F)c(C)c(OC)c21
InChIInChI=1S/C23H26F3NO2/c1-6-7-12-27-19-17(15-10-8-9-11-16(15)21(27)28)13-18(14(2)20(19)29-5)22(3,4)23(24,25)26/h8-11,13H,6-7,12H2,1-5H3
InChIKeyLIUQGKBSENNJDB-UHFFFAOYSA-N
MW405.46 g/mol
LogP6.11
Rot. Bonds5

About 5-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one

5-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one (PubChem CID 71105547) has the molecular formula C23H26F3NO2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 5-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one.

Molecular Properties

Compound Name5-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one
PubChem CID71105547
Molecular FormulaC23H26F3NO2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name5-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one
SMILESCCCCn1c(=O)c2ccccc2c2cc(C(C)(C)C(F)(F)F)c(C)c(OC)c21
InChIInChI=1S/C23H26F3NO2/c1-6-7-12-27-19-17(15-10-8-9-11-16(15)21(27)28)13-18(14(2)20(19)29-5)22(3,4)23(24,25)26/h8-11,13H,6-7,12H2,1-5H3
InChIKeyLIUQGKBSENNJDB-UHFFFAOYSA-N
XLogP6.11
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 56.11
H-Bond Donors ≤ 50
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-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one?
The IUPAC name of 5-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one (CID 71105547) is 5-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one.
What is the SMILES notation for 5-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one?
The canonical SMILES for 5-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one is CCCCn1c(=O)c2ccccc2c2cc(C(C)(C)C(F)(F)F)c(C)c(OC)c21.
What is the InChIKey of 5-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one?
The InChIKey is LIUQGKBSENNJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO2/c1-6-7-12-27-19-17(15-10-8-9-11-16(15)21(27)28)13-18(14(2)20(19)29-5)22(3,4)23(24,25)26/h8-11,13H,6-7,12H2,1-5H3.
What are the key properties of 5-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one?
5-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one has a molecular weight of 405.46 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-methoxy-3-methyl-2-(1,1,1-trifluoro-2-methylpropan-2-yl)phenanthridin-6-one is sourced from PubChem (CID 71105547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).