9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione

C23H25Br2NO3 — CID 23775565

IUPAC9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C23H25Br2NO3/c1-22(2)7-14-19(16(27)9-22)18(11-5-12(24)21(29)13(25)6-11)20-15(26-14)8-23(3,4)10-17(20)28/h5-6,18,26,29H,7-10H2,1-4H3
InChIKeyJMISUWAZHVXWNQ-UHFFFAOYSA-N
MW523.27 g/mol
LogP5.89
Rot. Bonds1

About 9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione

9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (PubChem CID 23775565) has the molecular formula C23H25Br2NO3 and a molecular weight of 523.27 g/mol. Its IUPAC name is 9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
PubChem CID23775565
Molecular FormulaC23H25Br2NO3
Molecular Weight523.27 g/mol
Exact Mass521.02
IUPAC Name9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C23H25Br2NO3/c1-22(2)7-14-19(16(27)9-22)18(11-5-12(24)21(29)13(25)6-11)20-15(26-14)8-23(3,4)10-17(20)28/h5-6,18,26,29H,7-10H2,1-4H3
InChIKeyJMISUWAZHVXWNQ-UHFFFAOYSA-N
XLogP5.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.27
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126050526
(5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1188229
9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126060284
ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1097071
3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 985441
4-[[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]methyl]benzoic acid
CID 3333810
9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1102746
9-(3,4-difluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 22117846
cyclopentyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981411
2-[2,6-dibromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126233672
propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122535
9-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126087327

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The IUPAC name of 9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (CID 23775565) is 9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.
What is the SMILES notation for 9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The canonical SMILES for 9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione is CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The InChIKey is JMISUWAZHVXWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Br2NO3/c1-22(2)7-14-19(16(27)9-22)18(11-5-12(24)21(29)13(25)6-11)20-15(26-14)8-23(3,4)10-17(20)28/h5-6,18,26,29H,7-10H2,1-4H3.
What are the key properties of 9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione has a molecular weight of 523.27 g/mol, XLogP of 5.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione is sourced from PubChem (CID 23775565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).