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

C28H26Br2N2O4 — CID 126274092

IUPAC2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2c(Br)cc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2Br)c1
InChIInChI=1S/C28H26Br2N2O4/c1-15-5-2-6-17(11-15)31-24(35)14-36-28-18(29)12-16(13-19(28)30)25-26-20(7-3-9-22(26)33)32-21-8-4-10-23(34)27(21)25/h2,5-6,11-13,25,32H,3-4,7-10,14H2,1H3,(H,31,35)
InChIKeyWVSBPENISGDBOY-UHFFFAOYSA-N
MW614.33 g/mol
LogP6.24
Rot. Bonds5

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

2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126274092) has the molecular formula C28H26Br2N2O4 and a molecular weight of 614.33 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]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
PubChem CID126274092
Molecular FormulaC28H26Br2N2O4
Molecular Weight614.33 g/mol
Exact Mass612.03
IUPAC Name2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2c(Br)cc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2Br)c1
InChIInChI=1S/C28H26Br2N2O4/c1-15-5-2-6-17(11-15)31-24(35)14-36-28-18(29)12-16(13-19(28)30)25-26-20(7-3-9-22(26)33)32-21-8-4-10-23(34)27(21)25/h2,5-6,11-13,25,32H,3-4,7-10,14H2,1H3,(H,31,35)
InChIKeyWVSBPENISGDBOY-UHFFFAOYSA-N
XLogP6.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.33
LogP ≤ 56.24
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
2-[4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 1006842
2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 1006852
2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide
CID 126232145
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-[2,6-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
N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]acetamide
CID 126266685
2-[2-chloro-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-6-methoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 1006823
2-[2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 1006854
N-(3-methylphenyl)-2-[4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]acetamide
CID 126270065
9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126056924
2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126264226

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]-N-(3-methylphenyl)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]-N-(3-methylphenyl)acetamide (CID 126274092) is 2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)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]-N-(3-methylphenyl)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]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2c(Br)cc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)cc2Br)c1.
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]-N-(3-methylphenyl)acetamide?
The InChIKey is WVSBPENISGDBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Br2N2O4/c1-15-5-2-6-17(11-15)31-24(35)14-36-28-18(29)12-16(13-19(28)30)25-26-20(7-3-9-22(26)33)32-21-8-4-10-23(34)27(21)25/h2,5-6,11-13,25,32H,3-4,7-10,14H2,1H3,(H,31,35).
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]-N-(3-methylphenyl)acetamide?
2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 614.33 g/mol, XLogP of 6.24, 5 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]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126274092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).