[(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate

C27H25NO3 — CID 7856358

IUPAC[(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(O[C@@H]1CCCCC1=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CCC2
InChIInChI=1S/C27H25NO3/c29-23-15-6-7-16-24(23)31-27(30)25-20-12-4-5-14-22(20)28-26-19(11-8-13-21(25)26)17-18-9-2-1-3-10-18/h1-5,9-10,12,14,17,24H,6-8,11,13,15-16H2/b19-17+/t24-/m1/s1
InChIKeyJOCDYQICJRWENX-HJMGBZSKSA-N
MW411.50 g/mol
LogP5.78
Rot. Bonds3

About [(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate

[(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 7856358) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID7856358
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name[(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(O[C@@H]1CCCCC1=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CCC2
InChIInChI=1S/C27H25NO3/c29-23-15-6-7-16-24(23)31-27(30)25-20-12-4-5-14-22(20)28-26-19(11-8-13-21(25)26)17-18-9-2-1-3-10-18/h1-5,9-10,12,14,17,24H,6-8,11,13,15-16H2/b19-17+/t24-/m1/s1
InChIKeyJOCDYQICJRWENX-HJMGBZSKSA-N
XLogP5.78
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate with MolForge

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Related Compounds

(2-oxocyclohexyl) 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5010761
(2-oxocyclohexyl) 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 3957619
[(1R)-2-oxocyclohexyl] 2,4-dimethylquinoline-3-carboxylate
CID 8824964
4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3748703
(2-oxooxolan-3-yl) 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4310835
(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 6245839
(4E)-4-[(4-methoxycarbonylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946332
(4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7855219
(4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4311009
[(3R)-2-oxooxolan-3-yl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7278772
(4Z)-4-(pyridin-3-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 51109672
[(1S)-2-oxocyclopentyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2678306

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate (CID 7856358) is [(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate is O=C(O[C@@H]1CCCCC1=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CCC2.
What is the InChIKey of [(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is JOCDYQICJRWENX-HJMGBZSKSA-N. The full InChI is InChI=1S/C27H25NO3/c29-23-15-6-7-16-24(23)31-27(30)25-20-12-4-5-14-22(20)28-26-19(11-8-13-21(25)26)17-18-9-2-1-3-10-18/h1-5,9-10,12,14,17,24H,6-8,11,13,15-16H2/b19-17+/t24-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate?
[(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] (4E)-4-benzylidene-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 7856358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).