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

C26H32BrNO4 — CID 4161359

IUPAC9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCOCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(Br)c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C26H32BrNO4/c1-25(2)11-17-23(20(30)13-25)22(15-6-7-19(29)16(27)10-15)24-18(28(17)8-9-32-5)12-26(3,4)14-21(24)31/h6-7,10,22,29H,8-9,11-14H2,1-5H3
InChIKeyQKPYAGUEVSUGGM-UHFFFAOYSA-N
MW502.45 g/mol
LogP5.49
Rot. Bonds4

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

9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 4161359) has the molecular formula C26H32BrNO4 and a molecular weight of 502.45 g/mol. Its IUPAC name is 9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
PubChem CID4161359
Molecular FormulaC26H32BrNO4
Molecular Weight502.45 g/mol
Exact Mass501.15
IUPAC Name9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCOCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(Br)c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C26H32BrNO4/c1-25(2)11-17-23(20(30)13-25)22(15-6-7-19(29)16(27)10-15)24-18(28(17)8-9-32-5)12-26(3,4)14-21(24)31/h6-7,10,22,29H,8-9,11-14H2,1-5H3
InChIKeyQKPYAGUEVSUGGM-UHFFFAOYSA-N
XLogP5.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 4161359) is 9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(O)c(Br)c2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of 9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The InChIKey is QKPYAGUEVSUGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrNO4/c1-25(2)11-17-23(20(30)13-25)22(15-6-7-19(29)16(27)10-15)24-18(28(17)8-9-32-5)12-26(3,4)14-21(24)31/h6-7,10,22,29H,8-9,11-14H2,1-5H3.
What are the key properties of 9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 502.45 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-hydroxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 4161359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).