9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

C22H23Br2NO3 — CID 126056924

IUPAC9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESCCCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C22H23Br2NO3/c1-2-9-28-22-13(23)10-12(11-14(22)24)19-20-15(5-3-7-17(20)26)25-16-6-4-8-18(27)21(16)19/h10-11,19,25H,2-9H2,1H3
InChIKeyWPPAFYXWFYRRLK-UHFFFAOYSA-N
MW509.24 g/mol
LogP5.70
Rot. Bonds4

About 9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (PubChem CID 126056924) has the molecular formula C22H23Br2NO3 and a molecular weight of 509.24 g/mol. Its IUPAC name is 9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
PubChem CID126056924
Molecular FormulaC22H23Br2NO3
Molecular Weight509.24 g/mol
Exact Mass507.00
IUPAC Name9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESCCCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C22H23Br2NO3/c1-2-9-28-22-13(23)10-12(11-14(22)24)19-20-15(5-3-7-17(20)26)25-16-6-4-8-18(27)21(16)19/h10-11,19,25H,2-9H2,1H3
InChIKeyWPPAFYXWFYRRLK-UHFFFAOYSA-N
XLogP5.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.24
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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
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-bromo-4-ethoxy-5-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 19580070
2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-phenylacetamide
CID 126266792
2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126274092
9-(2-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 3149383
9-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126063052
9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126053361
9-[3,5-dibromo-2-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126054854
9-(3-bromo-4-hydroxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 1492652
2-[2-bromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 126265816
9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126060330

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The IUPAC name of 9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (CID 126056924) is 9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.
What is the SMILES notation for 9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The canonical SMILES for 9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is CCCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br.
What is the InChIKey of 9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The InChIKey is WPPAFYXWFYRRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2NO3/c1-2-9-28-22-13(23)10-12(11-14(22)24)19-20-15(5-3-7-17(20)26)25-16-6-4-8-18(27)21(16)19/h10-11,19,25H,2-9H2,1H3.
What are the key properties of 9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione has a molecular weight of 509.24 g/mol, XLogP of 5.70, 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-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is sourced from PubChem (CID 126056924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).