(2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C27H23Cl2NO3 — CID 5010761

IUPAC(2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(OC1CCCCC1=O)c1c2c(nc3ccccc13)C(=Cc1cccc(Cl)c1Cl)CCC2
InChIInChI=1S/C27H23Cl2NO3/c28-20-11-6-7-16(25(20)29)15-17-8-5-10-19-24(18-9-1-2-12-21(18)30-26(17)19)27(32)33-23-14-4-3-13-22(23)31/h1-2,6-7,9,11-12,15,23H,3-5,8,10,13-14H2
InChIKeyGJUYJPRRDMYKDD-UHFFFAOYSA-N
MW480.39 g/mol
LogP7.09
Rot. Bonds3

About (2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

(2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 5010761) has the molecular formula C27H23Cl2NO3 and a molecular weight of 480.39 g/mol. Its IUPAC name is (2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID5010761
Molecular FormulaC27H23Cl2NO3
Molecular Weight480.39 g/mol
Exact Mass479.11
IUPAC Name(2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(OC1CCCCC1=O)c1c2c(nc3ccccc13)C(=Cc1cccc(Cl)c1Cl)CCC2
InChIInChI=1S/C27H23Cl2NO3/c28-20-11-6-7-16(25(20)29)15-17-8-5-10-19-24(18-9-1-2-12-21(18)30-26(17)19)27(32)33-23-14-4-3-13-22(23)31/h1-2,6-7,9,11-12,15,23H,3-5,8,10,13-14H2
InChIKeyGJUYJPRRDMYKDD-UHFFFAOYSA-N
XLogP7.09
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate with MolForge

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Related Compounds

[(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate
CID 7856358
cyanomethyl 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4008249
(2-oxocyclohexyl) 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 3957619
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3876698
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4313438
[2-(methylamino)-2-oxoethyl] (4E)-4-[(2-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 8661946
[(1R)-2-oxocyclohexyl] 2,4-dimethylquinoline-3-carboxylate
CID 8824964
(2-oxooxolan-3-yl) 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4310835
(4E)-4-[(2,6-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946327
3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 3665760
1-[(4Z)-4-[(2-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]-N,N-dimethylpiperidine-4-carboxamide
CID 99174308
2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 8661945

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of (2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 5010761) is (2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for (2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for (2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is O=C(OC1CCCCC1=O)c1c2c(nc3ccccc13)C(=Cc1cccc(Cl)c1Cl)CCC2.
What is the InChIKey of (2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is GJUYJPRRDMYKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2NO3/c28-20-11-6-7-16(25(20)29)15-17-8-5-10-19-24(18-9-1-2-12-21(18)30-26(17)19)27(32)33-23-14-4-3-13-22(23)31/h1-2,6-7,9,11-12,15,23H,3-5,8,10,13-14H2.
What are the key properties of (2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
(2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 480.39 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 5010761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).