9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

C26H22BrCl2NO3 — CID 126053361

IUPAC9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESO=C1CCCC2=C1C(c1cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C26H22BrCl2NO3/c27-16-9-7-14(8-10-16)13-33-26-17(28)11-15(12-18(26)29)23-24-19(3-1-5-21(24)31)30-20-4-2-6-22(32)25(20)23/h7-12,23,30H,1-6,13H2
InChIKeyLNWDQUGDFURYOC-UHFFFAOYSA-N
MW547.28 g/mol
LogP7.04
Rot. Bonds4

About 9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (PubChem CID 126053361) has the molecular formula C26H22BrCl2NO3 and a molecular weight of 547.28 g/mol. Its IUPAC name is 9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
PubChem CID126053361
Molecular FormulaC26H22BrCl2NO3
Molecular Weight547.28 g/mol
Exact Mass545.02
IUPAC Name9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESO=C1CCCC2=C1C(c1cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C26H22BrCl2NO3/c27-16-9-7-14(8-10-16)13-33-26-17(28)11-15(12-18(26)29)23-24-19(3-1-5-21(24)31)30-20-4-2-6-22(32)25(20)23/h7-12,23,30H,1-6,13H2
InChIKeyLNWDQUGDFURYOC-UHFFFAOYSA-N
XLogP7.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.28
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The IUPAC name of 9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (CID 126053361) is 9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.
What is the SMILES notation for 9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The canonical SMILES for 9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is O=C1CCCC2=C1C(c1cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c1)C1=C(CCCC1=O)N2.
What is the InChIKey of 9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The InChIKey is LNWDQUGDFURYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrCl2NO3/c27-16-9-7-14(8-10-16)13-33-26-17(28)11-15(12-18(26)29)23-24-19(3-1-5-21(24)31)30-20-4-2-6-22(32)25(20)23/h7-12,23,30H,1-6,13H2.
What are the key properties of 9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione has a molecular weight of 547.28 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is sourced from PubChem (CID 126053361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).