2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide

C21H20Br2N2O4 — CID 126232145

IUPAC2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide
SMILESNC(=O)COc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C21H20Br2N2O4/c22-11-7-10(8-12(23)21(11)29-9-17(24)28)18-19-13(3-1-5-15(19)26)25-14-4-2-6-16(27)20(14)18/h7-8,18,25H,1-6,9H2,(H2,24,28)
InChIKeyRPSXPDGUWNQLJT-UHFFFAOYSA-N
MW524.21 g/mol
LogP3.78
Rot. Bonds4

About 2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide

2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide (PubChem CID 126232145) has the molecular formula C21H20Br2N2O4 and a molecular weight of 524.21 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide.

Molecular Properties

Compound Name2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide
PubChem CID126232145
Molecular FormulaC21H20Br2N2O4
Molecular Weight524.21 g/mol
Exact Mass521.98
IUPAC Name2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide
SMILESNC(=O)COc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C21H20Br2N2O4/c22-11-7-10(8-12(23)21(11)29-9-17(24)28)18-19-13(3-1-5-15(19)26)25-14-4-2-6-16(27)20(14)18/h7-8,18,25H,1-6,9H2,(H2,24,28)
InChIKeyRPSXPDGUWNQLJT-UHFFFAOYSA-N
XLogP3.78
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.21
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-phenylacetamide
CID 126266792
9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126056924
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
2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenoxy]acetamide
CID 1089237
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-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid
CID 126072486
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
2-[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide
CID 126228400
9-(3-bromo-4-hydroxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 1492652
2-[2,6-dibromo-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126233280
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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide?
The IUPAC name of 2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide (CID 126232145) is 2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide.
What is the SMILES notation for 2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide?
The canonical SMILES for 2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide is NC(=O)COc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br.
What is the InChIKey of 2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide?
The InChIKey is RPSXPDGUWNQLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N2O4/c22-11-7-10(8-12(23)21(11)29-9-17(24)28)18-19-13(3-1-5-15(19)26)25-14-4-2-6-16(27)20(14)18/h7-8,18,25H,1-6,9H2,(H2,24,28).
What are the key properties of 2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide?
2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide has a molecular weight of 524.21 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide is sourced from PubChem (CID 126232145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).