tert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H24F3NO4 — CID 154697561

IUPACtert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc3c2C(=O)c2ccccc2C3(O)C(F)(F)F)CC1
InChIInChI=1S/C25H24F3NO4/c1-23(2,3)33-22(31)29-13-11-15(12-14-29)16-8-6-10-19-20(16)21(30)17-7-4-5-9-18(17)24(19,32)25(26,27)28/h4-11,32H,12-14H2,1-3H3
InChIKeyXTDPUXCIEXVCDU-UHFFFAOYSA-N
MW459.46 g/mol
LogP5.05
Rot. Bonds1

About tert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 154697561) has the molecular formula C25H24F3NO4 and a molecular weight of 459.46 g/mol. Its IUPAC name is tert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID154697561
Molecular FormulaC25H24F3NO4
Molecular Weight459.46 g/mol
Exact Mass459.17
IUPAC Nametert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc3c2C(=O)c2ccccc2C3(O)C(F)(F)F)CC1
InChIInChI=1S/C25H24F3NO4/c1-23(2,3)33-22(31)29-13-11-15(12-14-29)16-8-6-10-19-20(16)21(30)17-7-4-5-9-18(17)24(19,32)25(26,27)28/h4-11,32H,12-14H2,1-3H3
InChIKeyXTDPUXCIEXVCDU-UHFFFAOYSA-N
XLogP5.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 154697561) is tert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc3c2C(=O)c2ccccc2C3(O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XTDPUXCIEXVCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4/c1-23(2,3)33-22(31)29-13-11-15(12-14-29)16-8-6-10-19-20(16)21(30)17-7-4-5-9-18(17)24(19,32)25(26,27)28/h4-11,32H,12-14H2,1-3H3.
What are the key properties of tert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 459.46 g/mol, XLogP of 5.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 154697561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).