9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

C20H20BrNO4 — CID 2982390

IUPAC9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESCOc1cc(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1O
InChIInChI=1S/C20H20BrNO4/c1-26-16-9-10(21)8-11(20(16)25)17-18-12(4-2-6-14(18)23)22-13-5-3-7-15(24)19(13)17/h8-9,17,22,25H,2-7H2,1H3
InChIKeyKPSACHHLTNWRCL-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.86
Rot. Bonds2

About 9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (PubChem CID 2982390) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is 9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
PubChem CID2982390
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESCOc1cc(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1O
InChIInChI=1S/C20H20BrNO4/c1-26-16-9-10(21)8-11(20(16)25)17-18-12(4-2-6-14(18)23)22-13-5-3-7-15(24)19(13)17/h8-9,17,22,25H,2-7H2,1H3
InChIKeyKPSACHHLTNWRCL-UHFFFAOYSA-N
XLogP3.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione with MolForge

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Related Compounds

4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3331553
cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049419
9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126054854
2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989457
4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135653491
9-(3-bromo-4-ethoxy-5-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 19580070
2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenoxy]acetamide
CID 1089237
(9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27879353
propan-2-yl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110240
2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2872889
2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126265734
(5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135952494

Frequently Asked Questions

What is the IUPAC name of 9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The IUPAC name of 9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (CID 2982390) is 9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.
What is the SMILES notation for 9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The canonical SMILES for 9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is COc1cc(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1O.
What is the InChIKey of 9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The InChIKey is KPSACHHLTNWRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-26-16-9-10(21)8-11(20(16)25)17-18-12(4-2-6-14(18)23)22-13-5-3-7-15(24)19(13)17/h8-9,17,22,25H,2-7H2,1H3.
What are the key properties of 9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione has a molecular weight of 418.29 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is sourced from PubChem (CID 2982390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).