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

C26H24BrNO3 — CID 2921293

IUPAC9-(3-bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESO=C1CCCC2=C1C(c1ccc(OCc3ccccc3)c(Br)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C26H24BrNO3/c27-18-14-17(12-13-23(18)31-15-16-6-2-1-3-7-16)24-25-19(8-4-10-21(25)29)28-20-9-5-11-22(30)26(20)24/h1-3,6-7,12-14,24,28H,4-5,8-11,15H2
InChIKeyUNYVNPMWKFYNBK-UHFFFAOYSA-N
MW478.39 g/mol
LogP5.73
Rot. Bonds4

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

9-(3-bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (PubChem CID 2921293) has the molecular formula C26H24BrNO3 and a molecular weight of 478.39 g/mol. Its IUPAC name is 9-(3-bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-(3-bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
PubChem CID2921293
Molecular FormulaC26H24BrNO3
Molecular Weight478.39 g/mol
Exact Mass477.09
IUPAC Name9-(3-bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESO=C1CCCC2=C1C(c1ccc(OCc3ccccc3)c(Br)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C26H24BrNO3/c27-18-14-17(12-13-23(18)31-15-16-6-2-1-3-7-16)24-25-19(8-4-10-21(25)29)28-20-9-5-11-22(30)26(20)24/h1-3,6-7,12-14,24,28H,4-5,8-11,15H2
InChIKeyUNYVNPMWKFYNBK-UHFFFAOYSA-N
XLogP5.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(3-bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The IUPAC name of 9-(3-bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (CID 2921293) is 9-(3-bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.
What is the SMILES notation for 9-(3-bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The canonical SMILES for 9-(3-bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is O=C1CCCC2=C1C(c1ccc(OCc3ccccc3)c(Br)c1)C1=C(CCCC1=O)N2.
What is the InChIKey of 9-(3-bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The InChIKey is UNYVNPMWKFYNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO3/c27-18-14-17(12-13-23(18)31-15-16-6-2-1-3-7-16)24-25-19(8-4-10-21(25)29)28-20-9-5-11-22(30)26(20)24/h1-3,6-7,12-14,24,28H,4-5,8-11,15H2.
What are the key properties of 9-(3-bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
9-(3-bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione has a molecular weight of 478.39 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is sourced from PubChem (CID 2921293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).