9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C31H34BrNO3 — CID 126046922

IUPAC9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1O
InChIInChI=1S/C31H34BrNO3/c1-30(2)15-22-28(25(35)17-30)27(21-14-20(32)10-11-24(21)34)29-23(16-31(3,4)18-26(29)36)33(22)13-12-19-8-6-5-7-9-19/h5-11,14,27,34H,12-13,15-18H2,1-4H3
InChIKeyYJSQINXMZNWTHM-UHFFFAOYSA-N
MW548.52 g/mol
LogP7.08
Rot. Bonds4

About 9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 126046922) has the molecular formula C31H34BrNO3 and a molecular weight of 548.52 g/mol. Its IUPAC name is 9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
PubChem CID126046922
Molecular FormulaC31H34BrNO3
Molecular Weight548.52 g/mol
Exact Mass547.17
IUPAC Name9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1O
InChIInChI=1S/C31H34BrNO3/c1-30(2)15-22-28(25(35)17-30)27(21-14-20(32)10-11-24(21)34)29-23(16-31(3,4)18-26(29)36)33(22)13-12-19-8-6-5-7-9-19/h5-11,14,27,34H,12-13,15-18H2,1-4H3
InChIKeyYJSQINXMZNWTHM-UHFFFAOYSA-N
XLogP7.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione with MolForge

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Related Compounds

10-benzyl-9-(3,5-dibromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126053807
2-[4-bromo-2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126270246
N-(4-chlorophenyl)-2-[2,4-dibromo-6-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetamide
CID 126277090
2-[4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126070216
2-[3-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126075051
2-[2-bromo-6-methoxy-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetamide
CID 126271844
N-(3-methylphenyl)-2-[2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetamide
CID 126263889
9-(5-bromo-2-methoxyphenyl)-3,3,6,6-tetramethyl-10-pentyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 22333836
N-(4-chlorophenyl)-2-[2,6-dibromo-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetamide
CID 126274863
N-(2-chlorophenyl)-2-[2,6-dibromo-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetamide
CID 126264639
2-[4-bromo-2-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-methylacetamide;toluene
CID 46741690
2-[2-bromo-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 126262446

Frequently Asked Questions

What is the IUPAC name of 9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 126046922) is 9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)ccc1O.
What is the InChIKey of 9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The InChIKey is YJSQINXMZNWTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrNO3/c1-30(2)15-22-28(25(35)17-30)27(21-14-20(32)10-11-24(21)34)29-23(16-31(3,4)18-26(29)36)33(22)13-12-19-8-6-5-7-9-19/h5-11,14,27,34H,12-13,15-18H2,1-4H3.
What are the key properties of 9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 548.52 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126046922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).