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

C28H24ClF3N2O5 — CID 126089259

IUPAC9-[5-chloro-2-[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(c2cc(Cl)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C2=C1CCCC2=O
InChIInChI=1S/C28H24ClF3N2O5/c1-2-33-18-5-3-7-21(35)26(18)25(27-19(33)6-4-8-22(27)36)17-14-16(29)10-12-23(17)39-24-11-9-15(28(30,31)32)13-20(24)34(37)38/h9-14,25H,2-8H2,1H3
InChIKeyUDDIVNPFSWZLEP-UHFFFAOYSA-N
MW560.96 g/mol
LogP7.49
Rot. Bonds5

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

9-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 126089259) has the molecular formula C28H24ClF3N2O5 and a molecular weight of 560.96 g/mol. Its IUPAC name is 9-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
PubChem CID126089259
Molecular FormulaC28H24ClF3N2O5
Molecular Weight560.96 g/mol
Exact Mass560.13
IUPAC Name9-[5-chloro-2-[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(c2cc(Cl)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C2=C1CCCC2=O
InChIInChI=1S/C28H24ClF3N2O5/c1-2-33-18-5-3-7-21(35)26(18)25(27-19(33)6-4-8-22(27)36)17-14-16(29)10-12-23(17)39-24-11-9-15(28(30,31)32)13-20(24)34(37)38/h9-14,25H,2-8H2,1H3
InChIKeyUDDIVNPFSWZLEP-UHFFFAOYSA-N
XLogP7.49
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.96
LogP ≤ 57.49
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

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
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-[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
[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126078087
[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126074292
2-[9-[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 126099369
3-[9-[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126091823
[4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126072872
3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126088996
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
3-[9-(5-chloro-2-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126070982
9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126099335

Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-[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-[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) is 9-[5-chloro-2-[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-[5-chloro-2-[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-[5-chloro-2-[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(c2cc(Cl)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C2=C1CCCC2=O.
What is the InChIKey of 9-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The InChIKey is UDDIVNPFSWZLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N2O5/c1-2-33-18-5-3-7-21(35)26(18)25(27-19(33)6-4-8-22(27)36)17-14-16(29)10-12-23(17)39-24-11-9-15(28(30,31)32)13-20(24)34(37)38/h9-14,25H,2-8H2,1H3.
What are the key properties of 9-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
9-[5-chloro-2-[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 560.96 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-chloro-2-[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 126089259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).