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

C24H27Br2NO3 — CID 126060330

IUPAC9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCC(C)COc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C24H27Br2NO3/c1-13(2)12-30-24-15(25)10-14(11-16(24)26)21-22-17(6-4-8-19(22)28)27(3)18-7-5-9-20(29)23(18)21/h10-11,13,21H,4-9,12H2,1-3H3
InChIKeyDQSKTEJOFPIJHP-UHFFFAOYSA-N
MW537.29 g/mol
LogP6.29
Rot. Bonds4

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

9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 126060330) has the molecular formula C24H27Br2NO3 and a molecular weight of 537.29 g/mol. Its IUPAC name is 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
PubChem CID126060330
Molecular FormulaC24H27Br2NO3
Molecular Weight537.29 g/mol
Exact Mass535.04
IUPAC Name9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCC(C)COc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C24H27Br2NO3/c1-13(2)12-30-24-15(25)10-14(11-16(24)26)21-22-17(6-4-8-19(22)28)27(3)18-7-5-9-20(29)23(18)21/h10-11,13,21H,4-9,12H2,1-3H3
InChIKeyDQSKTEJOFPIJHP-UHFFFAOYSA-N
XLogP6.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.29
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126055958
[2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126049061
9-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126063052
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-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126054854
9-(3,5-dichloro-4-hydroxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 1078580
9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126054538
9-(4-chlorophenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 1088711
(4S)-2-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126140578
[2-bromo-6-methoxy-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126078816
9-(3-chloro-5-ethoxy-4-hydroxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 647395
9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126056924

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 126060330) is 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is CC(C)COc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1Br.
What is the InChIKey of 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The InChIKey is DQSKTEJOFPIJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Br2NO3/c1-13(2)12-30-24-15(25)10-14(11-16(24)26)21-22-17(6-4-8-19(22)28)27(3)18-7-5-9-20(29)23(18)21/h10-11,13,21H,4-9,12H2,1-3H3.
What are the key properties of 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 537.29 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126060330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).