9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

C24H26BrNO4 — CID 2920614

IUPAC9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESC=CCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C24H26BrNO4/c1-3-11-30-24-15(25)12-14(13-20(24)29-4-2)21-22-16(7-5-9-18(22)27)26-17-8-6-10-19(28)23(17)21/h3,12-13,21,26H,1,4-11H2,2H3
InChIKeyJZLAECSRILHFJF-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.11
Rot. Bonds6

About 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (PubChem CID 2920614) has the molecular formula C24H26BrNO4 and a molecular weight of 472.38 g/mol. Its IUPAC name is 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
PubChem CID2920614
Molecular FormulaC24H26BrNO4
Molecular Weight472.38 g/mol
Exact Mass471.10
IUPAC Name9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESC=CCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C24H26BrNO4/c1-3-11-30-24-15(25)12-14(13-20(24)29-4-2)21-22-16(7-5-9-18(22)27)26-17-8-6-10-19(28)23(17)21/h3,12-13,21,26H,1,4-11H2,2H3
InChIKeyJZLAECSRILHFJF-UHFFFAOYSA-N
XLogP5.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The IUPAC name of 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (CID 2920614) is 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.
What is the SMILES notation for 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The canonical SMILES for 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC.
What is the InChIKey of 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The InChIKey is JZLAECSRILHFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO4/c1-3-11-30-24-15(25)12-14(13-20(24)29-4-2)21-22-16(7-5-9-18(22)27)26-17-8-6-10-19(28)23(17)21/h3,12-13,21,26H,1,4-11H2,2H3.
What are the key properties of 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione has a molecular weight of 472.38 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is sourced from PubChem (CID 2920614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).