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

C28H27BrN2O4 — CID 126233934

IUPAC2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C28H27BrN2O4/c1-16-8-11-18(12-9-16)30-25(34)15-35-24-13-10-17(29)14-19(24)26-27-20(4-2-6-22(27)32)31-21-5-3-7-23(33)28(21)26/h8-14,26,31H,2-7,15H2,1H3,(H,30,34)
InChIKeyVYSUQIZSEMVIQM-UHFFFAOYSA-N
MW535.44 g/mol
LogP5.48
Rot. Bonds5

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

2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126233934) has the molecular formula C28H27BrN2O4 and a molecular weight of 535.44 g/mol. Its IUPAC name is 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126233934
Molecular FormulaC28H27BrN2O4
Molecular Weight535.44 g/mol
Exact Mass534.12
IUPAC Name2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C28H27BrN2O4/c1-16-8-11-18(12-9-16)30-25(34)15-35-24-13-10-17(29)14-19(24)26-27-20(4-2-6-22(27)32)31-21-5-3-7-23(33)28(21)26/h8-14,26,31H,2-7,15H2,1H3,(H,30,34)
InChIKeyVYSUQIZSEMVIQM-UHFFFAOYSA-N
XLogP5.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.44
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126261985
2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2-chlorophenyl)acetamide
CID 126276450
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-chloro-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-chlorophenyl)acetamide
CID 126229255
2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 110529670
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-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 126273488
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-(2-methoxyphenyl)acetamide
CID 126387751
N-(3-chloro-4-methylphenyl)-2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenoxy]acetamide
CID 126267968
2-[2-chloro-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126267954

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide (CID 126233934) is 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(Br)cc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1.
What is the InChIKey of 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is VYSUQIZSEMVIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2O4/c1-16-8-11-18(12-9-16)30-25(34)15-35-24-13-10-17(29)14-19(24)26-27-20(4-2-6-22(27)32)31-21-5-3-7-23(33)28(21)26/h8-14,26,31H,2-7,15H2,1H3,(H,30,34).
What are the key properties of 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide?
2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 535.44 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126233934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).