9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

C23H25Br2NO3 — CID 126054854

IUPAC9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESCC(C)COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2
InChIInChI=1S/C23H25Br2NO3/c1-12(2)11-29-23-14(9-13(24)10-15(23)25)20-21-16(5-3-7-18(21)27)26-17-6-4-8-19(28)22(17)20/h9-10,12,20,26H,3-8,11H2,1-2H3
InChIKeyONRWZZSPBZASML-UHFFFAOYSA-N
MW523.27 g/mol
LogP5.95
Rot. Bonds4

About 9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (PubChem CID 126054854) has the molecular formula C23H25Br2NO3 and a molecular weight of 523.27 g/mol. Its IUPAC name is 9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
PubChem CID126054854
Molecular FormulaC23H25Br2NO3
Molecular Weight523.27 g/mol
Exact Mass521.02
IUPAC Name9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESCC(C)COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2
InChIInChI=1S/C23H25Br2NO3/c1-12(2)11-29-23-14(9-13(24)10-15(23)25)20-21-16(5-3-7-18(21)27)26-17-6-4-8-19(28)22(17)20/h9-10,12,20,26H,3-8,11H2,1-2H3
InChIKeyONRWZZSPBZASML-UHFFFAOYSA-N
XLogP5.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.27
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione with MolForge

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Related Compounds

9-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126063052
ethyl 4-[5-bromo-2-(2-methylpropoxy)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2958321
9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126056924
9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2982390
9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126060330
2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide
CID 126232145
9-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126049150
9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126060362
9-(3-bromo-4-ethoxy-5-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 19580070
9-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126052599
9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126045168
9-[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126048864

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The IUPAC name of 9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (CID 126054854) is 9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.
What is the SMILES notation for 9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The canonical SMILES for 9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is CC(C)COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2.
What is the InChIKey of 9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The InChIKey is ONRWZZSPBZASML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Br2NO3/c1-12(2)11-29-23-14(9-13(24)10-15(23)25)20-21-16(5-3-7-18(21)27)26-17-6-4-8-19(28)22(17)20/h9-10,12,20,26H,3-8,11H2,1-2H3.
What are the key properties of 9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione has a molecular weight of 523.27 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is sourced from PubChem (CID 126054854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).