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

C22H24BrNO4 — CID 1276260

IUPAC9-(3-bromo-4-hydroxy-5-methoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(OC)c2)C2=C1CCCC2=O
InChIInChI=1S/C22H24BrNO4/c1-3-24-14-6-4-8-16(25)20(14)19(21-15(24)7-5-9-17(21)26)12-10-13(23)22(27)18(11-12)28-2/h10-11,19,27H,3-9H2,1-2H3
InChIKeySAACYEFMZDTNON-UHFFFAOYSA-N
MW446.34 g/mol
LogP4.60
Rot. Bonds3

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

9-(3-bromo-4-hydroxy-5-methoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 1276260) has the molecular formula C22H24BrNO4 and a molecular weight of 446.34 g/mol. Its IUPAC name is 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(3-bromo-4-hydroxy-5-methoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
PubChem CID1276260
Molecular FormulaC22H24BrNO4
Molecular Weight446.34 g/mol
Exact Mass445.09
IUPAC Name9-(3-bromo-4-hydroxy-5-methoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(OC)c2)C2=C1CCCC2=O
InChIInChI=1S/C22H24BrNO4/c1-3-24-14-6-4-8-16(25)20(14)19(21-15(24)7-5-9-17(21)26)12-10-13(23)22(27)18(11-12)28-2/h10-11,19,27H,3-9H2,1-2H3
InChIKeySAACYEFMZDTNON-UHFFFAOYSA-N
XLogP4.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 54.60
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)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 1276260) is 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(O)c(OC)c2)C2=C1CCCC2=O.
What is the InChIKey of 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The InChIKey is SAACYEFMZDTNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO4/c1-3-24-14-6-4-8-16(25)20(14)19(21-15(24)7-5-9-17(21)26)12-10-13(23)22(27)18(11-12)28-2/h10-11,19,27H,3-9H2,1-2H3.
What are the key properties of 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
9-(3-bromo-4-hydroxy-5-methoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 446.34 g/mol, XLogP of 4.60, 3 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)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 1276260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).