9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

C28H24BrF3N2O5 — CID 126097457

IUPAC9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCCN1C2=C(C(=O)CCC2)C(c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)C2=C1CCCC2=O
InChIInChI=1S/C28H24BrF3N2O5/c1-2-33-18-5-3-7-21(35)26(18)25(27-19(33)6-4-8-22(27)36)15-9-11-23(17(29)13-15)39-24-12-10-16(28(30,31)32)14-20(24)34(37)38/h9-14,25H,2-8H2,1H3
InChIKeyPEQCTIBKBXRNJD-UHFFFAOYSA-N
MW605.41 g/mol
LogP7.60
Rot. Bonds5

About 9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 126097457) has the molecular formula C28H24BrF3N2O5 and a molecular weight of 605.41 g/mol. Its IUPAC name is 9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
PubChem CID126097457
Molecular FormulaC28H24BrF3N2O5
Molecular Weight605.41 g/mol
Exact Mass604.08
IUPAC Name9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCCN1C2=C(C(=O)CCC2)C(c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)C2=C1CCCC2=O
InChIInChI=1S/C28H24BrF3N2O5/c1-2-33-18-5-3-7-21(35)26(18)25(27-19(33)6-4-8-22(27)36)15-9-11-23(17(29)13-15)39-24-12-10-16(28(30,31)32)14-20(24)34(37)38/h9-14,25H,2-8H2,1H3
InChIKeyPEQCTIBKBXRNJD-UHFFFAOYSA-N
XLogP7.60
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.41
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-ethyl-9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126094629
9-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126089259
9-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126091662
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
9-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126083562
9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126087584
2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid
CID 126069940
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-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126084114
9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126093826
9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(3-methoxypropyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126095558
9-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126099445

Frequently Asked Questions

What is the IUPAC name of 9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 126097457) is 9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is CCN1C2=C(C(=O)CCC2)C(c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)C2=C1CCCC2=O.
What is the InChIKey of 9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The InChIKey is PEQCTIBKBXRNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrF3N2O5/c1-2-33-18-5-3-7-21(35)26(18)25(27-19(33)6-4-8-22(27)36)15-9-11-23(17(29)13-15)39-24-12-10-16(28(30,31)32)14-20(24)34(37)38/h9-14,25H,2-8H2,1H3.
What are the key properties of 9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 605.41 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-bromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126097457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).