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

C26H31Br2NO3 — CID 126050526

IUPAC9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCCCOc1c(Br)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Br
InChIInChI=1S/C26H31Br2NO3/c1-6-7-32-24-15(27)8-14(9-16(24)28)21-22-17(10-25(2,3)12-19(22)30)29-18-11-26(4,5)13-20(31)23(18)21/h8-9,21,29H,6-7,10-13H2,1-5H3
InChIKeyAVNQAALVEAJOFL-UHFFFAOYSA-N
MW565.35 g/mol
LogP6.97
Rot. Bonds4

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

9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (PubChem CID 126050526) has the molecular formula C26H31Br2NO3 and a molecular weight of 565.35 g/mol. Its IUPAC name is 9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
PubChem CID126050526
Molecular FormulaC26H31Br2NO3
Molecular Weight565.35 g/mol
Exact Mass563.07
IUPAC Name9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCCCOc1c(Br)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Br
InChIInChI=1S/C26H31Br2NO3/c1-6-7-32-24-15(27)8-14(9-16(24)28)21-22-17(10-25(2,3)12-19(22)30)29-18-11-26(4,5)13-20(31)23(18)21/h8-9,21,29H,6-7,10-13H2,1-5H3
InChIKeyAVNQAALVEAJOFL-UHFFFAOYSA-N
XLogP6.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.35
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 2900717
9-(3,5-dibromo-4-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126056924
9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126060284
9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 23775565
9-(3-bromo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2272007
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
9-(3,5-dichloro-4-propoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126050768
9-(4-butoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 3843763
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-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126077617
2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 126368439
2-[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-chlorophenyl)acetamide
CID 126229436

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The IUPAC name of 9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (CID 126050526) is 9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.
What is the SMILES notation for 9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The canonical SMILES for 9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione is CCCOc1c(Br)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1Br.
What is the InChIKey of 9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The InChIKey is AVNQAALVEAJOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Br2NO3/c1-6-7-32-24-15(27)8-14(9-16(24)28)21-22-17(10-25(2,3)12-19(22)30)29-18-11-26(4,5)13-20(31)23(18)21/h8-9,21,29H,6-7,10-13H2,1-5H3.
What are the key properties of 9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione has a molecular weight of 565.35 g/mol, XLogP of 6.97, 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)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione is sourced from PubChem (CID 126050526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).