[7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate

C26H26Cl3N3O3 — CID 547204

IUPAC[7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate
SMILESCC(=O)OC1c2[nH]c3ccc(Cl)cc3c(=O)c2/C(=N/CCCN(C)C)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H26Cl3N3O3/c1-14(33)35-26-18(17-7-5-16(28)12-20(17)29)13-22(30-9-4-10-32(2)3)23-24(26)31-21-8-6-15(27)11-19(21)25(23)34/h5-8,11-12,18,26H,4,9-10,13H2,1-3H3,(H,31,34)/b30-22+
InChIKeyGJZFLJHGUCYBLJ-JBASAIQMSA-N
MW534.87 g/mol
LogP6.02
Rot. Bonds6

About [7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate

[7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate (PubChem CID 547204) has the molecular formula C26H26Cl3N3O3 and a molecular weight of 534.87 g/mol. Its IUPAC name is [7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate.

Molecular Properties

Compound Name[7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate
PubChem CID547204
Molecular FormulaC26H26Cl3N3O3
Molecular Weight534.87 g/mol
Exact Mass533.10
IUPAC Name[7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate
SMILESCC(=O)OC1c2[nH]c3ccc(Cl)cc3c(=O)c2/C(=N/CCCN(C)C)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H26Cl3N3O3/c1-14(33)35-26-18(17-7-5-16(28)12-20(17)29)13-22(30-9-4-10-32(2)3)23-24(26)31-21-8-6-15(27)11-19(21)25(23)34/h5-8,11-12,18,26H,4,9-10,13H2,1-3H3,(H,31,34)/b30-22+
InChIKeyGJZFLJHGUCYBLJ-JBASAIQMSA-N
XLogP6.02
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate?
The IUPAC name of [7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate (CID 547204) is [7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate.
What is the SMILES notation for [7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate?
The canonical SMILES for [7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate is CC(=O)OC1c2[nH]c3ccc(Cl)cc3c(=O)c2/C(=N/CCCN(C)C)CC1c1ccc(Cl)cc1Cl.
What is the InChIKey of [7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate?
The InChIKey is GJZFLJHGUCYBLJ-JBASAIQMSA-N. The full InChI is InChI=1S/C26H26Cl3N3O3/c1-14(33)35-26-18(17-7-5-16(28)12-20(17)29)13-22(30-9-4-10-32(2)3)23-24(26)31-21-8-6-15(27)11-19(21)25(23)34/h5-8,11-12,18,26H,4,9-10,13H2,1-3H3,(H,31,34)/b30-22+.
What are the key properties of [7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate?
[7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate has a molecular weight of 534.87 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-3-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propylimino]-9-oxo-2,3,4,10-tetrahydroacridin-4-yl] acetate is sourced from PubChem (CID 547204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).