9-(3-bromo-4-hydroxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

C21H22BrNO3 — CID 1326179

IUPAC9-(3-bromo-4-hydroxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O
InChIInChI=1S/C21H22BrNO3/c1-2-23-14-5-3-7-17(25)20(14)19(12-9-10-16(24)13(22)11-12)21-15(23)6-4-8-18(21)26/h9-11,19,24H,2-8H2,1H3
InChIKeyWTFPCSHWPHQJGL-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.59
Rot. Bonds2

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

9-(3-bromo-4-hydroxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 1326179) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is 9-(3-bromo-4-hydroxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(3-bromo-4-hydroxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
PubChem CID1326179
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Name9-(3-bromo-4-hydroxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O
InChIInChI=1S/C21H22BrNO3/c1-2-23-14-5-3-7-17(25)20(14)19(12-9-10-16(24)13(22)11-12)21-15(23)6-4-8-18(21)26/h9-11,19,24H,2-8H2,1H3
InChIKeyWTFPCSHWPHQJGL-UHFFFAOYSA-N
XLogP4.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-hydroxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(3-bromo-4-hydroxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 1326179) is 9-(3-bromo-4-hydroxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(3-bromo-4-hydroxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(3-bromo-4-hydroxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is CCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O.
What is the InChIKey of 9-(3-bromo-4-hydroxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The InChIKey is WTFPCSHWPHQJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO3/c1-2-23-14-5-3-7-17(25)20(14)19(12-9-10-16(24)13(22)11-12)21-15(23)6-4-8-18(21)26/h9-11,19,24H,2-8H2,1H3.
What are the key properties of 9-(3-bromo-4-hydroxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
9-(3-bromo-4-hydroxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 416.32 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-hydroxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 1326179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).