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

C22H18NO2- — CID 7062766

IUPAC(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESC[C@@H]1C/C(=C\c2ccccc2)c2nc3ccccc3c(C(=O)[O-])c2C1
InChIInChI=1S/C22H19NO2/c1-14-11-16(13-15-7-3-2-4-8-15)21-18(12-14)20(22(24)25)17-9-5-6-10-19(17)23-21/h2-10,13-14H,11-12H2,1H3,(H,24,25)/p-1/b16-13+/t14-/m1/s1
InChIKeyATJAFMBXOWIHEQ-LBFFYKKLSA-M
MW328.39 g/mol
LogP3.72
Rot. Bonds2

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

(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 7062766) has the molecular formula C22H18NO2- and a molecular weight of 328.39 g/mol. Its IUPAC name is (2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID7062766
Molecular FormulaC22H18NO2-
Molecular Weight328.39 g/mol
Exact Mass328.13
IUPAC Name(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
SMILESC[C@@H]1C/C(=C\c2ccccc2)c2nc3ccccc3c(C(=O)[O-])c2C1
InChIInChI=1S/C22H19NO2/c1-14-11-16(13-15-7-3-2-4-8-15)21-18(12-14)20(22(24)25)17-9-5-6-10-19(17)23-21/h2-10,13-14H,11-12H2,1H3,(H,24,25)/p-1/b16-13+/t14-/m1/s1
InChIKeyATJAFMBXOWIHEQ-LBFFYKKLSA-M
XLogP3.72
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

phenacyl 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 3929787
4-[(3-fluorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4023473
(4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 45463969
(3,3-dimethyl-2-oxobutyl) (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7198861
4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide
CID 72687319
(3,3-dimethyl-2-oxobutyl) 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5175008
[(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7198854
(4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864346
(4E)-4-[[4-(3,4-dichlorophenyl)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 171480887
1-[(4Z)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl]-7-methyl-1,4-diazepan-5-one
CID 166214877
[2-(4-ethylphenyl)-2-oxoethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5135825
[(3R)-2-oxooxolan-3-yl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7278772

Frequently Asked Questions

What is the IUPAC name of (2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of (2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 7062766) is (2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for (2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for (2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is C[C@@H]1C/C(=C\c2ccccc2)c2nc3ccccc3c(C(=O)[O-])c2C1.
What is the InChIKey of (2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is ATJAFMBXOWIHEQ-LBFFYKKLSA-M. The full InChI is InChI=1S/C22H19NO2/c1-14-11-16(13-15-7-3-2-4-8-15)21-18(12-14)20(22(24)25)17-9-5-6-10-19(17)23-21/h2-10,13-14H,11-12H2,1H3,(H,24,25)/p-1/b16-13+/t14-/m1/s1.
What are the key properties of (2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?
(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 7062766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).