9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

C25H30BrNO4 — CID 1001688

IUPAC9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O
InChIInChI=1S/C25H30BrNO4/c1-24(2)9-15-21(17(28)11-24)20(13-7-14(26)23(30)19(8-13)31-6)22-16(27(15)5)10-25(3,4)12-18(22)29/h7-8,20,30H,9-12H2,1-6H3
InChIKeyODRAULYXZBIYFT-UHFFFAOYSA-N
MW488.42 g/mol
LogP5.48
Rot. Bonds2

About 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione

9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (PubChem CID 1001688) has the molecular formula C25H30BrNO4 and a molecular weight of 488.42 g/mol. Its IUPAC name is 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
PubChem CID1001688
Molecular FormulaC25H30BrNO4
Molecular Weight488.42 g/mol
Exact Mass487.14
IUPAC Name9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O
InChIInChI=1S/C25H30BrNO4/c1-24(2)9-15-21(17(28)11-24)20(13-7-14(26)23(30)19(8-13)31-6)22-16(27(15)5)10-25(3,4)12-18(22)29/h7-8,20,30H,9-12H2,1-6H3
InChIKeyODRAULYXZBIYFT-UHFFFAOYSA-N
XLogP5.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione (CID 1001688) is 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc(Br)c1O.
What is the InChIKey of 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
The InChIKey is ODRAULYXZBIYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrNO4/c1-24(2)9-15-21(17(28)11-24)20(13-7-14(26)23(30)19(8-13)31-6)22-16(27(15)5)10-25(3,4)12-18(22)29/h7-8,20,30H,9-12H2,1-6H3.
What are the key properties of 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione?
9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione has a molecular weight of 488.42 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 1001688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).