9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

C25H21N3O7 — CID 126084134

IUPAC9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESO=C1CCCC2=C1C(c1ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C25H21N3O7/c29-20-5-1-3-17-24(20)23(25-18(26-17)4-2-6-21(25)30)14-7-10-16(11-8-14)35-22-12-9-15(27(31)32)13-19(22)28(33)34/h7-13,23,26H,1-6H2
InChIKeyGSIAWBOXZYEAKM-UHFFFAOYSA-N
MW475.46 g/mol
LogP5.00
Rot. Bonds5

About 9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (PubChem CID 126084134) has the molecular formula C25H21N3O7 and a molecular weight of 475.46 g/mol. Its IUPAC name is 9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
PubChem CID126084134
Molecular FormulaC25H21N3O7
Molecular Weight475.46 g/mol
Exact Mass475.14
IUPAC Name9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESO=C1CCCC2=C1C(c1ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1)C1=C(CCCC1=O)N2
InChIInChI=1S/C25H21N3O7/c29-20-5-1-3-17-24(20)23(25-18(26-17)4-2-6-21(25)30)14-7-10-16(11-8-14)35-22-12-9-15(27(31)32)13-19(22)28(33)34/h7-13,23,26H,1-6H2
InChIKeyGSIAWBOXZYEAKM-UHFFFAOYSA-N
XLogP5.00
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione with MolForge

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Related Compounds

9-[4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126099574
9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126099335
9-[3-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126095527
9-[4-(2,4-dinitrophenoxy)phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126092131
9-(4-hydroxy-3-nitrophenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126040198
9-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126087327
9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126083156
2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2863459
(4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 749192
3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126084140
11-methylidene-10-(4-nitrophenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-9-one
CID 167512794
9-(4-fluorophenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 23248494

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The IUPAC name of 9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (CID 126084134) is 9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.
What is the SMILES notation for 9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The canonical SMILES for 9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is O=C1CCCC2=C1C(c1ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1)C1=C(CCCC1=O)N2.
What is the InChIKey of 9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The InChIKey is GSIAWBOXZYEAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O7/c29-20-5-1-3-17-24(20)23(25-18(26-17)4-2-6-21(25)30)14-7-10-16(11-8-14)35-22-12-9-15(27(31)32)13-19(22)28(33)34/h7-13,23,26H,1-6H2.
What are the key properties of 9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione has a molecular weight of 475.46 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is sourced from PubChem (CID 126084134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).